Works matching IS 01928651 AND DT 1991 AND VI 12 AND IP 1
Results: 16
Electrostatic interactions in host-guest complexes 2.
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- Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 1, doi. 10.1002/jcc.540120102
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Ab initio characterization of several states of nitroxylium (NO.
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- Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 119, doi. 10.1002/jcc.540120113
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Free energy calculations involving NH<sub>4</sub><sup>+</sup> in water.
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- Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 42, doi. 10.1002/jcc.540120106
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Masthead.
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- Journal of Computational Chemistry, 1991, v. 12, n. 1, p. fmi, doi. 10.1002/jcc.540120101
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Ab initio study of ascorbic acid conformations.
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- Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 113, doi. 10.1002/jcc.540120112
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A simplified representation of the potential produced by Gaussian charge distributions.
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- Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 36, doi. 10.1002/jcc.540120105
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Topological methods in chemistry, by R.E. Merrifield and H.E. Simmons, Wiley Interscience, New York, 1989. pp. 233 + ix pp. Price: $35.00.
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- Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 139, doi. 10.1002/jcc.540120116
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Molecular mechanics (MM2) and conformational analysis of compounds with NCO units. Parametrization of the force field and anomeric effect.
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- Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 78, doi. 10.1002/jcc.540120109
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Computer enumeration of walks on directed graphs.
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- Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 106, doi. 10.1002/jcc.540120111
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Tautomeric equilibria of heterocyclic molecules. A test of the semiempirical AM1 and MNDO-PM3 methods.
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- Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 17, doi. 10.1002/jcc.540120104
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Theoretical calculation of the steric effects of ortho substituents by the AM1 method.
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- Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 135, doi. 10.1002/jcc.540120115
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A general Brownian dynamics simulation program for biopolymer dynamics and its implementation on a vector computer.
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- Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 71, doi. 10.1002/jcc.540120108
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Force related atomic multipoles in planar molecules. Derivation of atomic quadrupole and octupole moments.
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- Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 91, doi. 10.1002/jcc.540120110
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Interaction of Lysine-Alanine-Alanine tripeptide with a fragment of DNA: An empirical potential study.
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- Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 9, doi. 10.1002/jcc.540120103
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Evaluation of PM3, AM1, and MNDO for calculation of higher energy ionization potentials.
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- Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 126, doi. 10.1002/jcc.540120114
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A critical comparison of MINDO/3, MNDO, AM1, and PM3 for a model problem: Carbon clusters C<sub>2</sub>-C<sub>10</sub>. An ad hoc reparametrization of MNDO well suited for the accurate prediction of their spectroscopic constants.
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- Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 52, doi. 10.1002/jcc.540120107
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