Stop the war!Остановите войну!
for scientists:
default search action
Google
Google Scholar
Semantic Scholar
Internet Archive Scholar
CiteSeerX
ORCIDSearch dblp for Publications
export results for "toc:db/journals/jcc/jcc14.bht:"
download as .bib file
@article{DBLP:journals/jcc/AgarwalT93,
author = {Atul Agarwal and
Ethan Will Taylor},
title = {3-D {QSAR} for intrinsic activity of 5-HT\({}_{\mbox{1A}}\) receptor
ligands by the method of comparative molecular field analysis},
journal = {J. Comput. Chem.},
volume = {14},
number = {2},
pages = {237--245},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140211},
doi = {10.1002/JCC.540140211},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AgarwalT93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AlemanLO93,
author = {Carlos Alem{\'{a}}n and
F. Javier Luque and
Modesto Orozco},
title = {Suitability of the PM3-derived molecular electrostatic potentials},
journal = {J. Comput. Chem.},
volume = {14},
number = {7},
pages = {799--808},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140706},
doi = {10.1002/JCC.540140706},
timestamp = {Fri, 09 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AlemanLO93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AlkortaVA93,
author = {Ibon Alkorta and
Hugo O. Villar and
Gustavo A. Arteca},
title = {Comparative study between \emph{ab initio} and semiempirical electrostatic
potentials on molecular surfaces},
journal = {J. Comput. Chem.},
volume = {14},
number = {5},
pages = {530--540},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140505},
doi = {10.1002/JCC.540140505},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AlkortaVA93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AlkortaVC93,
author = {Ibon Alkorta and
Hugo O. Villar and
Raul E. Cachau},
title = {Conformational analysis of 2, 3, 6, 7-tetrahydroazepines with implications
for D\({}_{\mbox{1}}\)-selective benzazepines},
journal = {J. Comput. Chem.},
volume = {14},
number = {5},
pages = {571--578},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140510},
doi = {10.1002/JCC.540140510},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AlkortaVC93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AlkortaVP93,
author = {Ibon Alkorta and
Hugo O. Villar and
Juan Jes{\'{u}}s P{\'{e}}rez},
title = {Comparison of methods to estimate the free energy of solvation: Importance
in the modulation of the affinity of 3-benzazepines for the D\({}_{\mbox{1}}\)receptor},
journal = {J. Comput. Chem.},
volume = {14},
number = {5},
pages = {620--626},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140514},
doi = {10.1002/JCC.540140514},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AlkortaVP93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AllingerF93,
author = {Norman L. Allinger and
Yi Fan},
title = {Molecular mechanics calculations {(MM3)} on sulfones},
journal = {J. Comput. Chem.},
volume = {14},
number = {6},
pages = {655--666},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140605},
doi = {10.1002/JCC.540140605},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AllingerF93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AllingerS93,
author = {Norman L. Allinger and
Paul von Ragu{\'{e}} Schleyer},
title = {Editorial},
journal = {J. Comput. Chem.},
volume = {14},
number = {1},
pages = {1},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140102},
doi = {10.1002/JCC.540140102},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AllingerS93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AndersKF93,
author = {Ernst Anders and
Rainer Koch and
Peter Freunscht},
title = {Optimization and application of lithium parameters for {PM3}},
journal = {J. Comput. Chem.},
volume = {14},
number = {11},
pages = {1301--1312},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141106},
doi = {10.1002/JCC.540141106},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AndersKF93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Arteca93,
author = {Gustavo A. Arteca},
title = {Global measure of molecular flexibility and shape fluctuations about
conformational minima},
journal = {J. Comput. Chem.},
volume = {14},
number = {6},
pages = {718--727},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140613},
doi = {10.1002/JCC.540140613},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Arteca93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BaginkiP93,
author = {Maciej Baginki and
Lucjan Piela},
title = {Theoretical comparison of conformational properties of molecules:
Conformational probability maps and similarity index},
journal = {J. Comput. Chem.},
volume = {14},
number = {4},
pages = {478--483},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140412},
doi = {10.1002/JCC.540140412},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BaginkiP93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BaginkiPS93,
author = {Maciej Baginki and
Lucjan Piela and
Jeffrey Skolnick},
title = {The ethylene group as a peptide bond mimicking unit: {A} theoretical
conformational analysis},
journal = {J. Comput. Chem.},
volume = {14},
number = {4},
pages = {471--477},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140411},
doi = {10.1002/JCC.540140411},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BaginkiPS93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Baker93,
author = {Jon Baker},
title = {Techniques for geometry optimization: {A} comparison of cartesian
and natural internal coordinates},
journal = {J. Comput. Chem.},
volume = {14},
number = {9},
pages = {1085--1100},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140910},
doi = {10.1002/JCC.540140910},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Baker93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BakerB93,
author = {Jon Baker and
Doreen Bergeron},
title = {Constrained optimization in cartesian coordinates},
journal = {J. Comput. Chem.},
volume = {14},
number = {11},
pages = {1339--1346},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141111},
doi = {10.1002/JCC.540141111},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BakerB93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BalabanC93,
author = {Alexandru T. Balaban and
Cornel Catana},
title = {Search for nondegenerate real vertex invariants and derived topological
indexes},
journal = {J. Comput. Chem.},
volume = {14},
number = {2},
pages = {155--160},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140204},
doi = {10.1002/JCC.540140204},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BalabanC93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Balasubramanian93,
author = {Krishnan Balasubramanian},
title = {Computer generation of Hadamard matrices},
journal = {J. Comput. Chem.},
volume = {14},
number = {5},
pages = {603--619},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140513},
doi = {10.1002/JCC.540140513},
timestamp = {Fri, 06 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Balasubramanian93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BassO93,
author = {Michael B. Bass and
Rick L. Ornstein},
title = {Substrate specificity of cytochrome P450cam for {L-} and {D-} norcamphor
as studied by molecular dynamics simulations},
journal = {J. Comput. Chem.},
volume = {14},
number = {5},
pages = {541--548},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140506},
doi = {10.1002/JCC.540140506},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BassO93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BattagliaG93,
author = {Franco Battaglia and
Emilio Gallicchio},
title = {{FORTRAN} routine to compute Born-Oppenheimer potential energy curves
directly from spectroscopic data},
journal = {J. Comput. Chem.},
volume = {14},
number = {5},
pages = {579--586},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140511},
doi = {10.1002/JCC.540140511},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BattagliaG93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BenassiFST93,
author = {Rois Benassi and
Ugo Folli and
Silvia Sbardellati and
Ferdinando Taddei},
title = {Conformational properties and homolytic bond cleavage of organic peroxides.
I. An empirical approach based upon molecular mechanics and \emph{ab
initio} calculations},
journal = {J. Comput. Chem.},
volume = {14},
number = {4},
pages = {379--391},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140402},
doi = {10.1002/JCC.540140402},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BenassiFST93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BoughtonP93,
author = {James W. Boughton and
Peter Pulay},
title = {Comparison of the boys and Pipek-Mezey localizations in the local
correlation approach and automatic virtual basis selection},
journal = {J. Comput. Chem.},
volume = {14},
number = {6},
pages = {736--740},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140615},
doi = {10.1002/JCC.540140615},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BoughtonP93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BrodeHEMRA93,
author = {Stefan Brode and
Hans W. Horn and
Michael Ehrig and
Diane Moldrup and
Julia E. Rice and
Reinhart Ahlrichs},
title = {Parallel direct {SCF} and gradient program for workstation clusters},
journal = {J. Comput. Chem.},
volume = {14},
number = {10},
pages = {1142--1148},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141004},
doi = {10.1002/JCC.540141004},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BrodeHEMRA93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Bruccoleri93,
author = {Robert E. Bruccoleri},
title = {Grid positioning independence and the reduction of self-energy in
the solution of the Poisson - Boltzmann equation},
journal = {J. Comput. Chem.},
volume = {14},
number = {12},
pages = {1417--1422},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141202},
doi = {10.1002/JCC.540141202},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Bruccoleri93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Cannon93,
author = {John F. Cannon},
title = {{AMBER} force-field parameters for guanosine triphosphate and its
imido and methylene analogs},
journal = {J. Comput. Chem.},
volume = {14},
number = {8},
pages = {995--1005},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140815},
doi = {10.1002/JCC.540140815},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Cannon93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CarlsonNOJ93,
author = {Heather A. Carlson and
Toan B. Nguyen and
Modesto Orozco and
William L. Jorgensen},
title = {Accuracy of free energies of hydration for organic molecules from
6-31g*-derived partial charges},
journal = {J. Comput. Chem.},
volume = {14},
number = {10},
pages = {1240--1249},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141013},
doi = {10.1002/JCC.540141013},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CarlsonNOJ93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenA93,
author = {Kuo{-}Hsiang Chen and
Norman L. Allinger},
title = {A molecular mechanics study of alkyl peroxides},
journal = {J. Comput. Chem.},
volume = {14},
number = {7},
pages = {755--768},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140702},
doi = {10.1002/JCC.540140702},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChenA93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChesnutRME93,
author = {D. B. Chesnut and
B. E. Rusiloski and
K. D. Moore and
D. A. Egolf},
title = {Use of locally dense basis sets for nuclear magnetic resonance shielding
calculations},
journal = {J. Comput. Chem.},
volume = {14},
number = {11},
pages = {1364--1375},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141113},
doi = {10.1002/JCC.540141113},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChesnutRME93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CioslowskiW93,
author = {Jerzy Cioslowski and
Ernst Joachim Weniger},
title = {Bulk properties from finite cluster calculations. {VIII.} Benchmark
calculations of the efficiency of extrapolation methods for the {HF}
and {MP2} energies of polyacenes},
journal = {J. Comput. Chem.},
volume = {14},
number = {12},
pages = {1468--1481},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141209},
doi = {10.1002/JCC.540141209},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CioslowskiW93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Cisneros93,
author = {Gerardo Cisneros},
title = {Improved solutions to the one-center McMurchie - Davidson tree search
problem},
journal = {J. Comput. Chem.},
volume = {14},
number = {4},
pages = {452--454},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140409},
doi = {10.1002/JCC.540140409},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Cisneros93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ClareJCTLH93,
author = {Brian W. Clare and
Philip J. Jennings and
John C. L. Cornish and
G. Talukder and
C. P. Lund and
Glenn T. Hefter},
title = {Simulation of the electronic and vibrational structure of hydrogenated
amorphous silicon using cluster models},
journal = {J. Comput. Chem.},
volume = {14},
number = {12},
pages = {1423--1428},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141203},
doi = {10.1002/JCC.540141203},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ClareJCTLH93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CordeiroG93,
author = {M. Nat{\'{a}}lia Dias Soeiro Cordeiro and
Jos{\'{e}} A. N. F. Gomes},
title = {\emph{Ab initio} copper-water interaction potential for the simulation
of aqueous solutions},
journal = {J. Comput. Chem.},
volume = {14},
number = {6},
pages = {629--638},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140602},
doi = {10.1002/JCC.540140602},
timestamp = {Fri, 30 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CordeiroG93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Csonka93,
author = {G{\'{a}}bor I. Csonka},
title = {Analysis of the core-repulsion functions used in {AM1} and {PM3} semiempirical
calculations: Conformational analysis of ring systems},
journal = {J. Comput. Chem.},
volume = {14},
number = {8},
pages = {895--898},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140803},
doi = {10.1002/JCC.540140803},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Csonka93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DagherKKDE93,
author = {Mounzer Dagher and
Hafez Kobeissi and
M. Kobressi and
J. D'Incan and
C. Effantin},
title = {Generalized morse analytic function for the "true" diatomic potential
of the {RKR} type},
journal = {J. Comput. Chem.},
volume = {14},
number = {11},
pages = {1320--1325},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141108},
doi = {10.1002/JCC.540141108},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DagherKKDE93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Dauber-Osguthorpe93,
author = {Pnina Dauber{-}Osguthorpe and
David J. Osguthorpe},
title = {Partitioning the motion in molecular dynamics simulations into characteristic
modes of motion},
journal = {J. Comput. Chem.},
volume = {14},
number = {11},
pages = {1259--1271},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141102},
doi = {10.1002/JCC.540141102},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Dauber-Osguthorpe93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DauchezDV93,
author = {Manuel Dauchez and
Philippe Derreumaux and
G{\'{e}}rard Vergoten},
title = {Vibrational molecular force field of model compounds with biologic
interest. {II.} Harmonic dynamics of both anomers of glucose in the
crystalline state},
journal = {J. Comput. Chem.},
volume = {14},
number = {3},
pages = {263--277},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140303},
doi = {10.1002/JCC.540140303},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DauchezDV93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/David93,
author = {Carl W. David},
title = {Sprouting side chain conformations in {X-PLOR} simulations of peptides},
journal = {J. Comput. Chem.},
volume = {14},
number = {6},
pages = {715--717},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140612},
doi = {10.1002/JCC.540140612},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/David93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DeBoltK93,
author = {Stephen E. DeBolt and
Peter A. Kollman},
title = {{AMBERCUBE} MD, parallelization of Amber's molecular dynamics module
for distributed-memory hypercube computers},
journal = {J. Comput. Chem.},
volume = {14},
number = {3},
pages = {312--329},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140307},
doi = {10.1002/JCC.540140307},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DeBoltK93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DixonJ93,
author = {Steven L. Dixon and
Peter C. Jurs},
title = {Estimation of p\emph{K}\({}_{\mbox{a}}\) for organic oxyacids using
calculated atomic charges},
journal = {J. Comput. Chem.},
volume = {14},
number = {12},
pages = {1460--1467},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141208},
doi = {10.1002/JCC.540141208},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DixonJ93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DomotorBS93,
author = {Gyula D{\"{o}}m{\"{o}}t{\"{o}}r and
M. I. B{\'{a}}n and
L{\'{a}}szl{\'{o}} L. Stach{\'{o}}},
title = {Experiences and practical hints on using the {DDRP} method, illustrated
by the example of the H\({}_{\mbox{2}}\) + {H} reaction},
journal = {J. Comput. Chem.},
volume = {14},
number = {12},
pages = {1491--1497},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141211},
doi = {10.1002/JCC.540141211},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DomotorBS93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Earley93,
author = {Clarke W. Earley},
title = {Use of effective core potentials for \emph{ab initio} calculations
on molecular siloxanes and silicates},
journal = {J. Comput. Chem.},
volume = {14},
number = {2},
pages = {216--225},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140209},
doi = {10.1002/JCC.540140209},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Earley93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EggenbergerGHSW93,
author = {Rolf Eggenberger and
Stefan Gerber and
Hanspeter Huber and
Debra Searles and
Marc Welker},
title = {Use of molecular dynamics simulations with \emph{ab initio} {SCF}
calculations for the determination of the deuterium quadrupole coupling
constant in liquid water and bond lengths in ice},
journal = {J. Comput. Chem.},
volume = {14},
number = {12},
pages = {1553--1560},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141218},
doi = {10.1002/JCC.540141218},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EggenbergerGHSW93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EisenhaberA93,
author = {Frank Eisenhaber and
Patrick Argos},
title = {Improved strategy in analytic surface calculation for molecular systems:
Handling of singularities and computational efficiency},
journal = {J. Comput. Chem.},
volume = {14},
number = {11},
pages = {1272--1280},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141103},
doi = {10.1002/JCC.540141103},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EisenhaberA93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FellerF93,
author = {David Feller and
Martin W. Feyereisen},
title = {\emph{Ab initio} study of hydrogen bonding in the phenol-water system},
journal = {J. Comput. Chem.},
volume = {14},
number = {9},
pages = {1027--1035},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140904},
doi = {10.1002/JCC.540140904},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/FellerF93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FeyereisenKNDG93,
author = {Martin W. Feyereisen and
Ricky A. Kendall and
Jeff Nichols and
David Dame and
Joseph T. Golab},
title = {Implementation of the direct {SCF} and {RPA} methods on loosely coupled
networks of workstations},
journal = {J. Comput. Chem.},
volume = {14},
number = {7},
pages = {818--830},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140708},
doi = {10.1002/JCC.540140708},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FeyereisenKNDG93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FordW93,
author = {George P. Ford and
Bingze Wang},
title = {New approach to the rapid semiempirical calculation of molecular electrostatic
potentials based on the am1 wave function: Comparison with \emph{ab
initio} hf/6-31g* results},
journal = {J. Comput. Chem.},
volume = {14},
number = {9},
pages = {1101--1111},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140911},
doi = {10.1002/JCC.540140911},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FordW93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FoxRZ93,
author = {Thomas Fox and
Notker R{\"{o}}sch and
Randy J. Zauhar},
title = {Electrostatic solvent effects on the electronic structure of ground
and excited states of molecules: Applications of a cavity model based
upon a finite element method},
journal = {J. Comput. Chem.},
volume = {14},
number = {3},
pages = {253--262},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140302},
doi = {10.1002/JCC.540140302},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FoxRZ93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FrauDMB93,
author = {Juan Frau and
Josefa Donoso and
Francisco Mu{\~{n}}oz and
Francisco Garc{\'{\i}}a Blanco},
title = {Theoretical calculations of {\(\beta\)}-lactam antibiotics. V. {AM1}
calculations of hydrolysis of cephalothin in gaseous phase and influence
of the solvent},
journal = {J. Comput. Chem.},
volume = {14},
number = {12},
pages = {1545--1552},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141217},
doi = {10.1002/JCC.540141217},
timestamp = {Wed, 25 Aug 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FrauDMB93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FreybergB93,
author = {Berthold Von Freyberg and
Werner Braun},
title = {Minimization of empirical energy functions in proteins including hydrophobic
surface area effects},
journal = {J. Comput. Chem.},
volume = {14},
number = {5},
pages = {510--521},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140503},
doi = {10.1002/JCC.540140503},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FreybergB93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Froimowitz93,
author = {Mark Froimowitz},
title = {Conformational analysis of cocaine, the potent analog 2{\(\beta\)}-carbomethoxy-3{\(\beta\)}-(4-fluorophenyl)tropane
(CFT), and other dopamine reuptake blockers},
journal = {J. Comput. Chem.},
volume = {14},
number = {8},
pages = {934--943},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140809},
doi = {10.1002/JCC.540140809},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Froimowitz93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FulscherW93,
author = {Markus P. F{\"{u}}lscher and
Per{-}Olof Widmark},
title = {An electron repulsion integral compression algorithm},
journal = {J. Comput. Chem.},
volume = {14},
number = {1},
pages = {8--12},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140104},
doi = {10.1002/JCC.540140104},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FulscherW93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GarciaS93,
author = {Angel E. Garc{\'{\i}}a and
Lewis Stiller},
title = {Computation of the mean residence time of water in the hydration shells
of biomolecules},
journal = {J. Comput. Chem.},
volume = {14},
number = {11},
pages = {1396--1406},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141116},
doi = {10.1002/JCC.540141116},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GarciaS93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GardnerPSS93,
author = {Peter J. Gardner and
Steve R. Preston and
Rachel Siertsema and
Derek Steele},
title = {\emph{Ab initio} molecular orbital studies for compounds of magnesium},
journal = {J. Comput. Chem.},
volume = {14},
number = {12},
pages = {1523--1533},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141215},
doi = {10.1002/JCC.540141215},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GardnerPSS93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GhoseJKPT93,
author = {A. K. Ghose and
E. P. Jaeger and
P. J. Kowalczyk and
M. L. Peterson and
Adi M. Treasurywala},
title = {Conformational searching methods for small molecules. I. Study of
the sybyl search method},
journal = {J. Comput. Chem.},
volume = {14},
number = {9},
pages = {1050--1065},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140907},
doi = {10.1002/JCC.540140907},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GhoseJKPT93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GlukhovtsevSHCK93,
author = {Mikhail N. Glukhovtsev and
Paul von Ragu{\'{e}} Schleyer and
Nicolaas J. R. van Eikema Hommes and
Jose Walkimar De M. Carneiro and
Wolfram Koch},
title = {Is tetrahedral H\({}_{\mbox{4}}\)\({}^{\mbox{2+}}\) a minimum? Anomalous
behavior of popular basis sets with the standard \emph{p} exponents
on hydrogen},
journal = {J. Comput. Chem.},
volume = {14},
number = {3},
pages = {285--294},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140305},
doi = {10.1002/JCC.540140305},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GlukhovtsevSHCK93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GluntHR93,
author = {William Kile Glunt and
Tom L. Hayden and
Marcos Raydan},
title = {Molecular conformations from distance matrices},
journal = {J. Comput. Chem.},
volume = {14},
number = {1},
pages = {114--120},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140115},
doi = {10.1002/JCC.540140115},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GluntHR93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GodzikKS93,
author = {Adam Godzik and
Andrzej Kolinski and
Jeffrey Skolnick},
title = {Lattice representations of globular proteins: How good are they?},
journal = {J. Comput. Chem.},
volume = {14},
number = {10},
pages = {1194--1202},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141009},
doi = {10.1002/JCC.540141009},
timestamp = {Sat, 05 Sep 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GodzikKS93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GoldsteinJCC93,
author = {Elisheva Goldstein and
Suqian Jin and
M. Robyn Carrillo and
Robert J. Cave},
title = {\emph{Ab initio} study of the ground and excited states of {HCP} and
its isomer {HPC}},
journal = {J. Comput. Chem.},
volume = {14},
number = {2},
pages = {186--194},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140206},
doi = {10.1002/JCC.540140206},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GoldsteinJCC93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GrandM93,
author = {Scott M. Le Grand and
Kenneth M. Merz Jr.},
title = {Rapid approximation to molecular surface area via the use of Boolean
logic and look-up tables},
journal = {J. Comput. Chem.},
volume = {14},
number = {3},
pages = {349--352},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140309},
doi = {10.1002/JCC.540140309},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GrandM93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GriffinMO93,
author = {Lawrence L. Griffin and
David J. McAdoo and
Santiago Olivella},
title = {Evaluation of AM1-calculated radical cation ion-neutral complexes},
journal = {J. Comput. Chem.},
volume = {14},
number = {12},
pages = {1561--1574},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141219},
doi = {10.1002/JCC.540141219},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GriffinMO93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GuenotK93,
author = {Jeanmarie Guenot and
Peter A. Kollman},
title = {Conformational and energetic effects of truncating nonbonded interactions
in an aqueous protein dynamics simulation},
journal = {J. Comput. Chem.},
volume = {14},
number = {3},
pages = {295--311},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140306},
doi = {10.1002/JCC.540140306},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GuenotK93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HaaseA93,
author = {Frank Haase and
Reinhart Ahlrichs},
title = {Semidirect {MP2} gradient evaluation on workstation computers: The
{MPGRAD} program},
journal = {J. Comput. Chem.},
volume = {14},
number = {8},
pages = {907--912},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140805},
doi = {10.1002/JCC.540140805},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HaaseA93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HanebeckG93,
author = {Wolfgang Hanebeck and
Johann Gasteiger},
title = {Rapid empirical calculation of the first (\emph{n} or {\(\pi\)}) ionization
potential of organic molecules},
journal = {J. Comput. Chem.},
volume = {14},
number = {2},
pages = {138--154},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140203},
doi = {10.1002/JCC.540140203},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HanebeckG93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HansmannO93,
author = {Ulrich H. E. Hansmann and
Yuko Okamoto},
title = {Prediction of peptide conformation by multicanonical algorithm: New
approach to the multiple-minima problem},
journal = {J. Comput. Chem.},
volume = {14},
number = {11},
pages = {1333--1338},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141110},
doi = {10.1002/JCC.540141110},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HansmannO93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HardyS93,
author = {B. J. Hardy and
A. Sarko},
title = {Conformational analysis and molecular dynamics simulation of cellobiose
and larger cellooligomers},
journal = {J. Comput. Chem.},
volume = {14},
number = {7},
pages = {831--847},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140709},
doi = {10.1002/JCC.540140709},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HardyS93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HardyS93a,
author = {B. J. Hardy and
A. Sarko},
title = {Molecular dynamics simulation of cellobiose in water},
journal = {J. Comput. Chem.},
volume = {14},
number = {7},
pages = {848--857},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140710},
doi = {10.1002/JCC.540140710},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HardyS93a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Harrison93,
author = {Robert W. Harrison},
title = {Stiffness and energy conservation in molecular dynamics: An improved
integrator},
journal = {J. Comput. Chem.},
volume = {14},
number = {9},
pages = {1112--1122},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140912},
doi = {10.1002/JCC.540140912},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Harrison93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HeidenGB93,
author = {Wolfgang Heiden and
T. Goetze and
J{\"{u}}rgen Brickmann},
title = {Fast generation of molecular surfaces from 3D data fields with an
enhanced "marching cube" algorithm},
journal = {J. Comput. Chem.},
volume = {14},
number = {2},
pages = {246--250},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140212},
doi = {10.1002/JCC.540140212},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HeidenGB93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HeidrichHS93,
author = {Dietmar Heidrich and
Nicolaas J. R. van Eikema Hommes and
Paul von Ragu{\'{e}} Schleyer},
title = {\emph{Ab initio} models for multiple-hydrogen exchange: Comparison
of cyclic four- and six-center systems},
journal = {J. Comput. Chem.},
volume = {14},
number = {10},
pages = {1149--1163},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141005},
doi = {10.1002/JCC.540141005},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HeidrichHS93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Hermann93,
author = {Robert B. Hermann},
title = {Calculation of hydrophobic interactions from molecular dynamics, surface
areas, and experimental hydrocarbon solubilities},
journal = {J. Comput. Chem.},
volume = {14},
number = {6},
pages = {741--750},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140616},
doi = {10.1002/JCC.540140616},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Hermann93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HoldenDA93,
author = {James R. Holden and
Zuyue Du and
Herman L. Ammon},
title = {Prediction of possible crystal structures for C-, H-, N-, O-, and
F-containing organic compounds},
journal = {J. Comput. Chem.},
volume = {14},
number = {4},
pages = {422--437},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140406},
doi = {10.1002/JCC.540140406},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HoldenDA93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Holder93,
author = {Andrew Holder},
title = {Further comments on the lack of homoaromaticity in triquinacene},
journal = {J. Comput. Chem.},
volume = {14},
number = {2},
pages = {251},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140213},
doi = {10.1002/JCC.540140213},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Holder93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HolstS93,
author = {Michael J. Holst and
Faisal Saied},
title = {Multigrid solution of the Poisson - Boltzmann equation},
journal = {J. Comput. Chem.},
volume = {14},
number = {1},
pages = {105--113},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140114},
doi = {10.1002/JCC.540140114},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HolstS93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HuzinagaMS93,
author = {S. Huzinaga and
Eisaku Miyoshi and
Masahiro Sekiya},
title = {Electric dipole polarity of diatomic molecules},
journal = {J. Comput. Chem.},
volume = {14},
number = {12},
pages = {1440--1445},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141205},
doi = {10.1002/JCC.540141205},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HuzinagaMS93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IllasRRR93,
author = {Francesc Illas and
L. Roset and
J. M. Ricart and
J. Rubio},
title = {Basis-Modified hydrogen atoms as embedding atoms in \emph{ab initio}
chemisorption cluster model calculations on Si surfaces},
journal = {J. Comput. Chem.},
volume = {14},
number = {12},
pages = {1534--1544},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141216},
doi = {10.1002/JCC.540141216},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/IllasRRR93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JensenCVZHM93,
author = {James O. Jensen and
Arthur H. Carrieri and
Constantine P. Vlahacos and
Daniel Zeroka and
Hendrik F. Hameka and
Clifton N. Merrow},
title = {Evaluation of one-electron integrals for arbitrary operators \emph{V}(\emph{r})
over Cartesian Gaussians: Application to inverse-square distance and
Yukawa operators},
journal = {J. Comput. Chem.},
volume = {14},
number = {8},
pages = {986--994},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140814},
doi = {10.1002/JCC.540140814},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JensenCVZHM93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JonesG93,
author = {Douglas M. Jones and
Julia M. Goodfellow},
title = {Parallelization strategies for molecular simulation using the Monte
Carlo algorithm},
journal = {J. Comput. Chem.},
volume = {14},
number = {2},
pages = {127--137},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140202},
doi = {10.1002/JCC.540140202},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JonesG93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JorgensenLNT93,
author = {William L. Jorgensen and
Ellen R. Laird and
Toan B. Nguyen and
Julian Tirado{-}Rives},
title = {Monte Carlo simulations of pure liquid substituted benzenes with {OPLS}
potential functions},
journal = {J. Comput. Chem.},
volume = {14},
number = {2},
pages = {206--215},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140208},
doi = {10.1002/JCC.540140208},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JorgensenLNT93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JorgensenN93,
author = {William L. Jorgensen and
Toan B. Nguyen},
title = {Monte Carlo simulations of the hydration of substituted benzenes with
{OPLS} potential functions},
journal = {J. Comput. Chem.},
volume = {14},
number = {2},
pages = {195--205},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140207},
doi = {10.1002/JCC.540140207},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JorgensenN93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JudsonJTP93,
author = {Richard S. Judson and
Edward P. Jaeger and
Adi M. Treasurywala and
Melissa L. Peterson},
title = {Conformational searching methods for small molecules. {II.} Genetic
algorithm approach},
journal = {J. Comput. Chem.},
volume = {14},
number = {11},
pages = {1407--1414},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141117},
doi = {10.1002/JCC.540141117},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JudsonJTP93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JugG93,
author = {Karl Jug and
Gerald Geudtner},
title = {Treatment of hydrogen bonding in {SINDO1}},
journal = {J. Comput. Chem.},
volume = {14},
number = {6},
pages = {639--646},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140603},
doi = {10.1002/JCC.540140603},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JugG93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JuremaKS93,
author = {Marcus W. Jurema and
Karl N. Kirschner and
George C. Shields},
title = {Modeling of magic water clusters (H\({}_{\mbox{2}}\)O)\({}_{\mbox{20}}\)
and (H\({}_{\mbox{2}}\)O)\({}_{\mbox{21}}\)H\({}^{\mbox{+}}\) with
the {PM3} quantum-mechanical method},
journal = {J. Comput. Chem.},
volume = {14},
number = {11},
pages = {1326--1332},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141109},
doi = {10.1002/JCC.540141109},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JuremaKS93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JuremaS93,
author = {Marcus W. Jurema and
George C. Shields},
title = {Ability of the {PM3} quantum-mechanical method to model \emph{inter}molecular
hydrogen bonding between neutral molecules},
journal = {J. Comput. Chem.},
volume = {14},
number = {1},
pages = {89--104},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140113},
doi = {10.1002/JCC.540140113},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JuremaS93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KarfunkelRLGR93,
author = {H. R. Karfunkel and
B. Rohde and
F. J. J. Leusen and
Robert J. Gdanitz and
G. Rihs},
title = {Continuous similarity measure between nonoverlapping X-ray powder
diagrams of different crystal modifications},
journal = {J. Comput. Chem.},
volume = {14},
number = {10},
pages = {1125--1135},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141002},
doi = {10.1002/JCC.540141002},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KarfunkelRLGR93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Katagi93,
author = {Toshiyuki Katagi},
title = {{MNDO-PM3} study on model cytochrome P450-mediated desulfuration of
thiophosphoryl trifluoride, trimethylphosphine sulfide, and trimethyl
phosphorothionate},
journal = {J. Comput. Chem.},
volume = {14},
number = {10},
pages = {1250--1257},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141014},
doi = {10.1002/JCC.540141014},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Katagi93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Klobukowski93,
author = {Mariusz Klobukowski},
title = {\emph{Ab initio} {SCF} and M{\o}ller - plesset studies on hexafluorides
of selenium and tellurium},
journal = {J. Comput. Chem.},
volume = {14},
number = {10},
pages = {1234--1239},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141012},
doi = {10.1002/JCC.540141012},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Klobukowski93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KnappI93,
author = {Ernst{-}Walter Knapp and
A. Irgens{-}Defregger},
title = {Off-lattice Monte Carlo method with constraints: Long-time dynamics
of a protein model without nonbonded interactions},
journal = {J. Comput. Chem.},
volume = {14},
number = {1},
pages = {19--29},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140106},
doi = {10.1002/JCC.540140106},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KnappI93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KobeissiTK93,
author = {Hafez Kobeissi and
Chafia H. Trad and
Majida Kobeissi},
title = {"Full numerical" diatomic matrix elements: Simplified shooting method},
journal = {J. Comput. Chem.},
volume = {14},
number = {12},
pages = {1519--1522},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141214},
doi = {10.1002/JCC.540141214},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KobeissiTK93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KolbT93,
author = {Matthias Kolb and
Walter Thiel},
title = {{MNDO} parameters for helium: Optimization, tests, and application
to endohedral fullerene - helium complexes},
journal = {J. Comput. Chem.},
volume = {14},
number = {1},
pages = {37--44},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140108},
doi = {10.1002/JCC.540140108},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KolbT93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KolbT93a,
author = {Matthias Kolb and
Walter Thiel},
title = {Beyond the {MNDO} model: Methodical considerations and numerical results},
journal = {J. Comput. Chem.},
volume = {14},
number = {7},
pages = {775--789},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140704},
doi = {10.1002/JCC.540140704},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KolbT93a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KolossvaryG93,
author = {Istv{\'{a}}n Kolossv{\'{a}}ry and
Wayne C. Guida},
title = {Torsional flexing: Conformational searching of cyclic molecules in
biased internal coordinate space},
journal = {J. Comput. Chem.},
volume = {14},
number = {6},
pages = {691--698},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140610},
doi = {10.1002/JCC.540140610},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KolossvaryG93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KoslowskiN93,
author = {T. Koslowski and
W. Von Niessen},
title = {Linear combination of Lanczos vectors: {A} storage-efficient algorithm
for sparse matrix eigenvector computations},
journal = {J. Comput. Chem.},
volume = {14},
number = {7},
pages = {769--774},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140703},
doi = {10.1002/JCC.540140703},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KoslowskiN93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KouwijzerEKK93,
author = {M. L. C. E. Kouwijzer and
Bouke P. van Eijck and
S. J. Kroes and
Jan Kroon},
title = {Comparison of two force fields by molecular dynamics simulations of
glucose crystals: Effect of using ewald sums},
journal = {J. Comput. Chem.},
volume = {14},
number = {11},
pages = {1281--1289},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141104},
doi = {10.1002/JCC.540141104},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KouwijzerEKK93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KozelkaSBFL93,
author = {Jir{\'{\i}} Kozelka and
Roger Savinelli and
Gaston Berthier and
Jean{-}Pierre Flament and
Richard Lavery},
title = {Force field for platinum binding to adenine},
journal = {J. Comput. Chem.},
volume = {14},
number = {1},
pages = {45--53},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140109},
doi = {10.1002/JCC.540140109},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KozelkaSBFL93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KozmutzaKE93,
author = {C. Kozmutza and
E. Kapuy and
E. M. Evleth},
title = {Calculation of the interaction energy in a localized representation
for a trimer (Ne\({}_{\mbox{3}}\)) system},
journal = {J. Comput. Chem.},
volume = {14},
number = {10},
pages = {1136--1141},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141003},
doi = {10.1002/JCC.540141003},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KozmutzaKE93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeeCW93,
author = {Frederick S. Lee and
Zhen Tao Chu and
Arieh Warshel},
title = {Microscopic and semimicroscopic calculations of electrostatic energies
in proteins by the {POLARIS} and {ENZYMIX} programs},
journal = {J. Comput. Chem.},
volume = {14},
number = {2},
pages = {161--185},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140205},
doi = {10.1002/JCC.540140205},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LeeCW93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeuwerinkHBF93,
author = {E. T. H. Leuwerink and
S. Harkema and
W. J. Briels and
D. Feil},
title = {Molecular dynamics of 18-crown-6 complexes with alkali-metal cations
and urea: Prediction of their conformations and comparison with data
from the cambridge structural database},
journal = {J. Comput. Chem.},
volume = {14},
number = {8},
pages = {899--906},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140804},
doi = {10.1002/JCC.540140804},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LeuwerinkHBF93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LipkowitzP93,
author = {Kenny B. Lipkowitz and
Michael A. Peterson},
title = {Benzene is not very rigid},
journal = {J. Comput. Chem.},
volume = {14},
number = {1},
pages = {121--125},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140116},
doi = {10.1002/JCC.540140116},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LipkowitzP93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Magnusson93,
author = {Eric Magnusson},
title = {Supplementary \emph{d} and \emph{f} functions in molecular wave functions:
Optimum and nonoptimum exponents},
journal = {J. Comput. Chem.},
volume = {14},
number = {1},
pages = {54--66},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140110},
doi = {10.1002/JCC.540140110},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Magnusson93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Magnusson93a,
author = {Eric Magnusson},
title = {Supplementary \emph{d} and \emph{f} functions in molecular wave functions
at large and small internuclear separations},
journal = {J. Comput. Chem.},
volume = {14},
number = {1},
pages = {67--74},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140111},
doi = {10.1002/JCC.540140111},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Magnusson93a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MagnussonM93,
author = {Eric Magnusson and
Nigel W. Moriarty},
title = {Computational convergence of electronic structure calculations of
transition metal ligand complexes},
journal = {J. Comput. Chem.},
volume = {14},
number = {8},
pages = {961--969},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140811},
doi = {10.1002/JCC.540140811},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MagnussonM93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/McGarrahJ93,
author = {D. B. McGarrah and
Richard S. Judson},
title = {Analysis of the genetic algorithm method of molecular conformation
determination},
journal = {J. Comput. Chem.},
volume = {14},
number = {11},
pages = {1385--1395},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141115},
doi = {10.1002/JCC.540141115},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/McGarrahJ93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Morales93,
author = {Juan J. Morales},
title = {Path integral theory: An improved simulation for the forces in semiclassic
systems},
journal = {J. Comput. Chem.},
volume = {14},
number = {6},
pages = {728--735},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140614},
doi = {10.1002/JCC.540140614},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Morales93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MurckoR93,
author = {Mark A. Murcko and
B. Govinda Rao},
title = {Conformational analysis of {HIV} protease inhibitors. I. Rotation
of the amide group adjacent to the P{\({'}\)}\({}_{\mbox{1}}\)
decahydroisoquinoline ring system in ro 31-8959 and related systems},
journal = {J. Comput. Chem.},
volume = {14},
number = {12},
pages = {1446--1453},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141206},
doi = {10.1002/JCC.540141206},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MurckoR93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NorrisBG93,
author = {Kathryn E. Norris and
George B. Bacskay and
Jill E. Gready},
title = {Theoretical study of "protonated pyruvate": {A} methylhydroxycarbene
- carbon dioxide complex - implications for the decarboxylation of
pyruvic acid},
journal = {J. Comput. Chem.},
volume = {14},
number = {6},
pages = {699--714},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140611},
doi = {10.1002/JCC.540140611},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NorrisBG93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OnciulC93,
author = {Andreas Ritter von Onciul and
Timothy Clark},
title = {Molecular orbital studies of enzyme mechanisms. {II.} Catalytic oxidation
of alcohols by liver alcohol dehydrogenase},
journal = {J. Comput. Chem.},
volume = {14},
number = {4},
pages = {392--400},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140403},
doi = {10.1002/JCC.540140403},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OnciulC93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OrozcoJL93,
author = {Modesto Orozco and
William L. Jorgensen and
F. Javier Luque},
title = {Comparison of 6-31G*-based {MST/SCRF} and {FEP} evaluations of the
free energies of hydration for small neutral molecules},
journal = {J. Comput. Chem.},
volume = {14},
number = {12},
pages = {1498--1503},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141212},
doi = {10.1002/JCC.540141212},
timestamp = {Fri, 09 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OrozcoJL93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OrozcoL93,
author = {Modesto Orozco and
F. Javier Luque},
title = {Molecular interaction potential: {A} new tool for the theoretical
study of molecular reactivity},
journal = {J. Comput. Chem.},
volume = {14},
number = {5},
pages = {587--602},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140512},
doi = {10.1002/JCC.540140512},
timestamp = {Fri, 09 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OrozcoL93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OrozcoL93a,
author = {Modesto Orozco and
F. Javier Luque},
title = {\emph{Ab initio} study of bond stretching: Implications in force-field
parametrization for molecular mechanics and dynamics},
journal = {J. Comput. Chem.},
volume = {14},
number = {8},
pages = {881--894},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140802},
doi = {10.1002/JCC.540140802},
timestamp = {Fri, 09 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OrozcoL93a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Pacios93,
author = {Luis Fern{\'{a}}ndez Pacios},
title = {Analytical density-dependent representation of Hartree - Fock atomic
potentials},
journal = {J. Comput. Chem.},
volume = {14},
number = {4},
pages = {410--421},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140405},
doi = {10.1002/JCC.540140405},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Pacios93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ParkNJS93,
author = {Je Myung Park and
Kyoung Tai No and
Mu Shik Jhon and
Harold A. Scheraga},
title = {Determination of net atomic charges using a modified partial equalization
of orbital electronegativity method. {III.} Application to halogenated
and aromatic molecules},
journal = {J. Comput. Chem.},
volume = {14},
number = {12},
pages = {1482--1490},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141210},
doi = {10.1002/JCC.540141210},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ParkNJS93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PearlmanM93,
author = {David A. Pearlman and
Mark A. Murcko},
title = {{CONCEPTS:} New dynamic algorithm for \emph{de novo} drug suggestion},
journal = {J. Comput. Chem.},
volume = {14},
number = {10},
pages = {1184--1193},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141008},
doi = {10.1002/JCC.540141008},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PearlmanM93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Petke93,
author = {James D. Petke},
title = {Cumulative and discrete similarity analysis of electrostatic potentials
and fields},
journal = {J. Comput. Chem.},
volume = {14},
number = {8},
pages = {928--933},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140808},
doi = {10.1002/JCC.540140808},
timestamp = {Fri, 03 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Petke93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PittMG93,
author = {William R. Pitt and
Judith Murray{-}Rust and
Julia M. Goodfellow},
title = {{AQUARIUS2:} Knowledge-based modeling of solvent sites around proteins},
journal = {J. Comput. Chem.},
volume = {14},
number = {9},
pages = {1007--1018},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140902},
doi = {10.1002/JCC.540140902},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PittMG93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PoFLH93,
author = {Henry N. Po and
Fillmore Freeman and
Choonsun Lee and
Warren J. Hehre},
title = {\emph{Ab initio} molecular orbital calculations for 3, 6-dihydro-1,
2-dithiin and 3, 6-dihydro-1, 2-dioxin},
journal = {J. Comput. Chem.},
volume = {14},
number = {11},
pages = {1376--1384},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141114},
doi = {10.1002/JCC.540141114},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PoFLH93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Polavarapu93,
author = {Prasad L. Polavarapu},
title = {Chiral force constants: Recommendations for the presentation of internal
coordinate force constants},
journal = {J. Comput. Chem.},
volume = {14},
number = {6},
pages = {751--752},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140617},
doi = {10.1002/JCC.540140617},
timestamp = {Sat, 23 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/Polavarapu93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PothierGB93,
author = {Jo{\"{e}}l Pothier and
Jacques Gabarro{-}Arpa and
Marc Le Bret},
title = {{MORMIN:} {A} quasi-Newtonian energy minimizer fitting the nuclear
overhauser data},
journal = {J. Comput. Chem.},
volume = {14},
number = {2},
pages = {226--236},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140210},
doi = {10.1002/JCC.540140210},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PothierGB93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Pranata93,
author = {Julianto Pranata},
title = {Relative basicities of carboxylate lone pairs in aqueous solution},
journal = {J. Comput. Chem.},
volume = {14},
number = {6},
pages = {685--690},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140609},
doi = {10.1002/JCC.540140609},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Pranata93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PrattC93,
author = {Lawrence M. Pratt and
C. C. Chu},
title = {Hydrolytic degradation of {\(\alpha\)}-substituted polyglycolic acids:
{A} semiempirical computational study},
journal = {J. Comput. Chem.},
volume = {14},
number = {7},
pages = {809--817},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140707},
doi = {10.1002/JCC.540140707},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PrattC93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Randic93,
author = {Milan Randic},
title = {Fitting of nonlinear regressions by orthogonalized power series},
journal = {J. Comput. Chem.},
volume = {14},
number = {3},
pages = {363--370},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140311},
doi = {10.1002/JCC.540140311},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Randic93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RauhutC93,
author = {Guntram Rauhut and
Timothy Clark},
title = {Multicenter point charge model for high-quality molecular electrostatic
potentials from {AM1} calculations},
journal = {J. Comput. Chem.},
volume = {14},
number = {5},
pages = {503--509},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140502},
doi = {10.1002/JCC.540140502},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RauhutC93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RendellGK93,
author = {Alistair P. Rendell and
Martyn F. Guest and
Ricky A. Kendall},
title = {Distributed data parallel coupled-cluster algorithm: Application to
the 2-hydroxypyridine/2-pyridone tautomerism},
journal = {J. Comput. Chem.},
volume = {14},
number = {12},
pages = {1429--1439},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141204},
doi = {10.1002/JCC.540141204},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RendellGK93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Rico93,
author = {J. Fern{\'{a}}ndez Rico},
title = {Long-Range multicenter integrals with slater functions: Gauss transform-based
methods},
journal = {J. Comput. Chem.},
volume = {14},
number = {10},
pages = {1203--1211},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141010},
doi = {10.1002/JCC.540141010},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Rico93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RodriguezMS93,
author = {Jes{\'{u}}s Rodr{\'{\i}}guez and
Francesc Manaut and
Ferran Sanz},
title = {Quantitative comparison of molecular electrostatic potential distributions
from several semiempirical and \emph{ab initio} wave functions},
journal = {J. Comput. Chem.},
volume = {14},
number = {8},
pages = {922--927},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140807},
doi = {10.1002/JCC.540140807},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/RodriguezMS93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RubioTS93,
author = {Mercedes Rubio and
Francisco Torrens and
Jos{\'{e}} S{\'{a}}nchez{-}Mar{\'{\i}}n},
title = {Are most of the stationary points in a molecular association minima?
Application of Fraga's potential to benzene-benzene},
journal = {J. Comput. Chem.},
volume = {14},
number = {6},
pages = {647--654},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140604},
doi = {10.1002/JCC.540140604},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/RubioTS93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RyuKL93,
author = {Ungsik Ryu and
Myeongcheol Kim and
Yoon Sup Lee},
title = {Optimal use of the recurrence relations for the evaluation of molecular
integrals over Cartesian Gaussian basis functions},
journal = {J. Comput. Chem.},
volume = {14},
number = {1},
pages = {30--36},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140107},
doi = {10.1002/JCC.540140107},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RyuKL93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SalvinoSD93,
author = {Joseph M. Salvino and
Peter R. Seoane and
Roland E. Dolle},
title = {Conformational analysis of bradykinin by annealed molecular dynamics
and comparison to NMR-derived conformations},
journal = {J. Comput. Chem.},
volume = {14},
number = {4},
pages = {438--444},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140407},
doi = {10.1002/JCC.540140407},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SalvinoSD93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SaundersJ93,
author = {Martin R. Saunders and
Hugo Alejandro Jim{\'{e}}nez{-}V{\'{a}}zquez},
title = {Stochastic searches for lactone and cycloalkene conformers},
journal = {J. Comput. Chem.},
volume = {14},
number = {3},
pages = {330--348},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140308},
doi = {10.1002/JCC.540140308},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SaundersJ93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchmidtBBEGJKMN93,
author = {Michael W. Schmidt and
Kim K. Baldridge and
Jerry A. Boatz and
Steven T. Elbert and
Mark S. Gordon and
Jan H. Jensen and
Shiro Koseki and
Nikita Matsunaga and
Kiet A. Nguyen and
Shujun Su and
Theresa L. Windus and
Michel Dupuis and
John A. Montgomery Jr.},
title = {General atomic and molecular electronic structure system},
journal = {J. Comput. Chem.},
volume = {14},
number = {11},
pages = {1347--1363},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141112},
doi = {10.1002/JCC.540141112},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SchmidtBBEGJKMN93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchoellerSHB93,
author = {Wolfgang W. Schoeller and
J{\"{o}}rg Strutwolf and
Wilfried Haug and
Thilo Busch},
title = {Rotational barrier in phosphatriafulvene: An {MCSCF} study},
journal = {J. Comput. Chem.},
volume = {14},
number = {1},
pages = {3--7},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140103},
doi = {10.1002/JCC.540140103},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SchoellerSHB93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchweglerKA93,
author = {Eric Schwegler and
Pawel M. Kozlowski and
Ludwik Adamowicz},
title = {Application of explicitly correlated Gaussian functions for calculations
of the ground state of the beryllium atom},
journal = {J. Comput. Chem.},
volume = {14},
number = {5},
pages = {566--570},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140509},
doi = {10.1002/JCC.540140509},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SchweglerKA93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchweitzerS93,
author = {Robert C. Schweitzer and
Gary W. Small},
title = {Application of parallel processing techniques to improving the efficiency
of {MM2} molecular mechanics calculations},
journal = {J. Comput. Chem.},
volume = {14},
number = {8},
pages = {977--985},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140813},
doi = {10.1002/JCC.540140813},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SchweitzerS93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchwerdtfegerI93,
author = {Peter Schwerdtfeger and
Josef Ischtwan},
title = {Theoretical investigations on thallium halides: Relativistic and electron
correlation effects in T1\emph{X} and T1\emph{X}\({}_{\mbox{3}}\)
compounds (\emph{X}{\&}[DOUBLE BOND];F, C1, Br, and {I)}},
journal = {J. Comput. Chem.},
volume = {14},
number = {8},
pages = {913--921},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140806},
doi = {10.1002/JCC.540140806},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SchwerdtfegerI93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SenderowitzAF93,
author = {Hanoch Senderowitz and
Pinchas Aped and
Benzion Fuchs},
title = {Modified {MM2} scheme for computation of O{\unicode{8210}}C{\unicode{8210}}N-containing
systems},
journal = {J. Comput. Chem.},
volume = {14},
number = {8},
pages = {944--960},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140810},
doi = {10.1002/JCC.540140810},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SenderowitzAF93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShafferW93,
author = {Alan A. Shaffer and
Scott G. Wierschke},
title = {Comparison of computational methods applied to oxazole, thiazole,
and other heterocyclic compounds},
journal = {J. Comput. Chem.},
volume = {14},
number = {1},
pages = {75--88},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140112},
doi = {10.1002/JCC.540140112},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ShafferW93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShimadaKT93,
author = {Jiro Shimada and
Hiroki Kaneko and
Toshikazu Takada},
title = {Efficient calculations of coulombic interactions in biomolecular simulations
with periodic boundary conditions},
journal = {J. Comput. Chem.},
volume = {14},
number = {7},
pages = {867--878},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140712},
doi = {10.1002/JCC.540140712},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ShimadaKT93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShirsatLG93,
author = {Rajendra N. Shirsat and
Ajay C. Limaye and
Shridhar R. Gadre},
title = {Development of a restricted Hartree - Fock program {INDMOL} on {PARAM:}
{A} highly parallel computer},
journal = {J. Comput. Chem.},
volume = {14},
number = {4},
pages = {445--451},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140408},
doi = {10.1002/JCC.540140408},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ShirsatLG93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SmithSV93,
author = {Douglas A. Smith and
S. Vijayakumar},
title = {Critical reevaluation of proximity effects in the barton oxidation
and related intramolecular reactions},
journal = {J. Comput. Chem.},
volume = {14},
number = {11},
pages = {1313--1319},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141107},
doi = {10.1002/JCC.540141107},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SmithSV93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SokalskiKOR93,
author = {W. Andrzej Sokalski and
D. A. Keller and
Rick L. Ornstein and
R. Rein},
title = {Multipole correction of atomic monopole models of molecular charge
distribution. I. Peptides},
journal = {J. Comput. Chem.},
volume = {14},
number = {8},
pages = {970--976},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140812},
doi = {10.1002/JCC.540140812},
timestamp = {Wed, 29 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SokalskiKOR93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SooHCY93,
author = {Von{-}Wun Soo and
Jan Fu Hwang and
Tung{-}Bo Chen and
Chin Yu},
title = {Divide-and-conquer, pattern matching, and relaxation methods in interpretation
of 2-D {NMR} spectra of polypeptides},
journal = {J. Comput. Chem.},
volume = {14},
number = {10},
pages = {1164--1171},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141006},
doi = {10.1002/JCC.540141006},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SooHCY93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SousaCRI93,
author = {Carmen Sousa and
Jordi Casanovas and
J. Rubio and
Francesc Illas},
title = {Madelung fields from optimized point charges for \emph{ab initio}
cluster model calculations on ionic systems},
journal = {J. Comput. Chem.},
volume = {14},
number = {6},
pages = {680--684},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140608},
doi = {10.1002/JCC.540140608},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SousaCRI93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/StouchW93,
author = {Terry R. Stouch and
Donald E. Williams},
title = {Conformational dependence of electrostatic potential-derived charges:
Studies of the fitting procedure},
journal = {J. Comput. Chem.},
volume = {14},
number = {7},
pages = {858--866},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140711},
doi = {10.1002/JCC.540140711},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/StouchW93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/StradellaCC93,
author = {Omar G. Stradella and
Giorgina Corongiu and
Enrico Clementi},
title = {Techniques for the compression of sequences of integer numbers and
real numbers with fixed absolute precision},
journal = {J. Comput. Chem.},
volume = {14},
number = {6},
pages = {673--679},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140607},
doi = {10.1002/JCC.540140607},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/StradellaCC93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Su93,
author = {Zhengwei Su},
title = {New method for the derivation of net atomic charges from the electrostatic
potential},
journal = {J. Comput. Chem.},
volume = {14},
number = {9},
pages = {1036--1041},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140905},
doi = {10.1002/JCC.540140905},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Su93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SzafranKKKZ93,
author = {Miroslaw Szafran and
Mati Karelson and
Alan R. Katritzky and
Jacek Koput and
Michael C. Zerner},
title = {Reconsideration of solvent effects calculated by semiempirical quantum
chemical methods},
journal = {J. Comput. Chem.},
volume = {14},
number = {3},
pages = {371--377},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140312},
doi = {10.1002/JCC.540140312},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SzafranKKKZ93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TanH93,
author = {Robert K.{-}Z. Tan and
Stephen C. Harvey},
title = {Yammp: Development of a molecular mechanics program using the modular
programming method},
journal = {J. Comput. Chem.},
volume = {14},
number = {4},
pages = {455--470},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140410},
doi = {10.1002/JCC.540140410},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TanH93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TasakiMB93,
author = {K. Tasaki and
S. McDonald and
John W. Brady},
title = {Observations concerning the treatment of long-range interactions in
molecular dynamics simulations},
journal = {J. Comput. Chem.},
volume = {14},
number = {3},
pages = {278--284},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140304},
doi = {10.1002/JCC.540140304},
timestamp = {Thu, 19 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TasakiMB93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TothP93,
author = {Katalin Toth and
Tapani A. Pakkanen},
title = {Model calculations for small closed-ring CdS clusters and chemisorption
processes by a quantum chemical cluster approach},
journal = {J. Comput. Chem.},
volume = {14},
number = {6},
pages = {667--672},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140606},
doi = {10.1002/JCC.540140606},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TothP93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TufferyEHL93,
author = {Pierre Tuff{\'{e}}ry and
Catherine Etchebest and
Serge A. Hazout and
Richard Lavery},
title = {A critical comparison of search algorithms applied to the optimization
of protein side-chain conformations},
journal = {J. Comput. Chem.},
volume = {14},
number = {7},
pages = {790--798},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140705},
doi = {10.1002/JCC.540140705},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TufferyEHL93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/UrbanF93,
author = {Joseph J. Urban and
George R. Famini},
title = {Conformational dependence of the electrostatic potential-derived charges
of dopamine: Ramifications in molecular mechanics force field calculations
in the gas phase and in aqueous solution},
journal = {J. Comput. Chem.},
volume = {14},
number = {3},
pages = {353--362},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140310},
doi = {10.1002/JCC.540140310},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/UrbanF93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Valdes-Perez93,
author = {Ra{\'{u}}l E. Vald{\'{e}}s{-}P{\'{e}}rez},
title = {Algorithm to test the structural plausibility of a proposed elementary
reaction},
journal = {J. Comput. Chem.},
volume = {14},
number = {12},
pages = {1454--1459},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141207},
doi = {10.1002/JCC.540141207},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Valdes-Perez93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ValironVM93,
author = {Pierre Valiron and
{\'{A}}gnes Vib{\'{o}}k and
Istv{\'{a}}n Mayer},
title = {Comparison of \emph{a posteriori} and \emph{a priori} {BSSE} correction
schemes for {SCF} intermolecular energies},
journal = {J. Comput. Chem.},
volume = {14},
number = {4},
pages = {401--409},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140404},
doi = {10.1002/JCC.540140404},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ValironVM93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ViswanadhanRBE93,
author = {Vellarkad N. Viswanadhan and
M. Rami Reddy and
Russell J. Bacquet and
Mark D. Erion},
title = {Assessment of methods used for predicting lipophilicity: Application
to nucleosides and nucleoside bases},
journal = {J. Comput. Chem.},
volume = {14},
number = {9},
pages = {1019--1026},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140903},
doi = {10.1002/JCC.540140903},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ViswanadhanRBE93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WaldmanH93,
author = {Marvin Waldman and
Arnold T. Hagler},
title = {New combining rules for rare gas van der waals parameters},
journal = {J. Comput. Chem.},
volume = {14},
number = {9},
pages = {1077--1084},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140909},
doi = {10.1002/JCC.540140909},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WaldmanH93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WalkerAM93,
author = {P. Duane Walker and
Gustavo A. Arteca and
Paul G. Mezey},
title = {Shape groups of the electronic isodensity surfaces for small molecules:
Shapes of 10-electron hydrides},
journal = {J. Comput. Chem.},
volume = {14},
number = {10},
pages = {1172--1183},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141007},
doi = {10.1002/JCC.540141007},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WalkerAM93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WallerM93,
author = {Chris L. Waller and
James D. McKinney},
title = {Theoretical investigation into the potential of halogenated methanes
to undergo reductive metabolism},
journal = {J. Comput. Chem.},
volume = {14},
number = {12},
pages = {1575--1579},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141220},
doi = {10.1002/JCC.540141220},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WallerM93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangZGSS93,
author = {Peng Wang and
Yala Zhang and
Rainer Glaser and
Andrew Streitwieser and
Paul von Ragu{\'{e}} Schleyer},
title = {\emph{Ab initio} calculations on phosphorus compounds. {II.} Effects
of disubstitution on ligand apicophilicity in phosphoranes},
journal = {J. Comput. Chem.},
volume = {14},
number = {5},
pages = {522--529},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140504},
doi = {10.1002/JCC.540140504},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangZGSS93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WhiteTLC93,
author = {David White and
B. Craig Taverner and
Peter G. L. Leach and
Neil J. Coville},
title = {Quantification of substituent and ligand size by the use of solid
angles},
journal = {J. Comput. Chem.},
volume = {14},
number = {9},
pages = {1042--1049},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140906},
doi = {10.1002/JCC.540140906},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WhiteTLC93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WibergR93,
author = {Kenneth B. Wiberg and
Paul R. Rablen},
title = {Comparison of atomic charges derived via different procedures},
journal = {J. Comput. Chem.},
volume = {14},
number = {12},
pages = {1504--1518},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141213},
doi = {10.1002/JCC.540141213},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WibergR93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WilliamsS93,
author = {Donald E. Williams and
Terry R. Stouch},
title = {Characterization of force fields for lipid molecules: Applications
to crystal structures},
journal = {J. Comput. Chem.},
volume = {14},
number = {9},
pages = {1066--1076},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140908},
doi = {10.1002/JCC.540140908},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WilliamsS93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YouH93,
author = {Tony J. You and
Stephen C. Harvey},
title = {Finite element approach to the electrostatics of macromolecules with
arbitrary geometries},
journal = {J. Comput. Chem.},
volume = {14},
number = {4},
pages = {484--501},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140413},
doi = {10.1002/JCC.540140413},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YouH93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZachmannKSB93,
author = {Carl{-}Dieter Zachmann and
Stefan Michael Kast and
Alla Sariban and
J{\"{u}}rgen Brickmann},
title = {Self-Similarity of solvent-accessible surfaces of biological and synthetical
macromolecules},
journal = {J. Comput. Chem.},
volume = {14},
number = {11},
pages = {1290--1300},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141105},
doi = {10.1002/JCC.540141105},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZachmannKSB93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZakrzewskiN93,
author = {Vyacheslav G. Zakrzewski and
Wolfgang von Niessen},
title = {Vectorizable algorithm for green function and many-body perturbation
methods},
journal = {J. Comput. Chem.},
volume = {14},
number = {1},
pages = {13--18},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140105},
doi = {10.1002/JCC.540140105},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZakrzewskiN93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangS93,
author = {Guihua Zhang and
Tamar Schlick},
title = {{LIN:} {A} new algorithm to simulate the dynamics of biomolecules
by combining implicit-integration and normal mode techniques},
journal = {J. Comput. Chem.},
volume = {14},
number = {10},
pages = {1212--1233},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141011},
doi = {10.1002/JCC.540141011},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhangS93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhengRVD93,
author = {Qiang Zheng and
Rakefet Rosenfeld and
Sandor Vajda and
Charles DeLisi},
title = {Loop closure via bond scaling and relaxation},
journal = {J. Comput. Chem.},
volume = {14},
number = {5},
pages = {556--565},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140508},
doi = {10.1002/JCC.540140508},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhengRVD93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Zhou93,
author = {Taijin Zhou},
title = {Study of localized molecular orbitals using group theory methods and
its approach to the many-electron correlation problem. {III.} Orthogonal
bonded functions},
journal = {J. Comput. Chem.},
volume = {14},
number = {5},
pages = {549--555},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140507},
doi = {10.1002/JCC.540140507},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Zhou93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
a service of 
manage site settings
To protect your privacy, all features that rely on external API calls from your browser are turned off by default. You need to opt-in for them to become active. All settings here will be stored as cookies with your web browser. For more information see our F.A.Q.
retrieved on 2024-04-25 06:30 CEST from data curated by the dblp team
all metadata released as open data under CC0 1.0 license
see also: Terms of Use | Privacy Policy | Imprint
dblp was originally created in 1993 at:
since 2018, dblp has been operated and maintained by:
the dblp computer science bibliography is funded and supported by:
