Works matching IS 01928651 AND DT 1996 AND VI 17 AND IP 3
Results: 12
Charges fit to electrostatic potentials. II. Can atomic charges be unambiguously fit to electrostatic potentials?
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- Journal of Computational Chemistry, 1996, v. 17, n. 3, p. 367, doi. 10.1002/(SICI)1096-987X(199602)17:3<367::AID-JCC11>3.0.CO;2-H
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An ab initio study of heterodienophiles addition to 2,3-diaza-1,3-butadiene: An example of endo-lone-pair effect on the reaction energy barrier.
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- Journal of Computational Chemistry, 1996, v. 17, n. 3, p. 298, doi. 10.1002/(SICI)1096-987X(199602)17:3<298::AID-JCC4>3.0.CO;2-Q
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The 1:1 glycine zwitterion-water complex: An ab initio electronic structure study.
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- Journal of Computational Chemistry, 1996, v. 17, n. 3, p. 338, doi. 10.1002/(SICI)1096-987X(199602)17:3<338::AID-JCC8>3.0.CO;2-W
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Registration, orientation, and similarity of molecular electrostatic potentials through multipole matching.
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- Journal of Computational Chemistry, 1996, v. 17, n. 3, p. 358, doi. 10.1002/(SICI)1096-987X(199602)17:3<358::AID-JCC10>3.0.CO;2-G
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Theoretical and practical aspects of the convergence properties of the dynamically defined reaction path method.
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- Journal of Computational Chemistry, 1996, v. 17, n. 3, p. 289, doi. 10.1002/(SICI)1096-987X(199602)17:3<289::AID-JCC3>3.0.CO;2-R
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A new parallel method for molecular dynamics simulation of macromolecular systems.
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- Journal of Computational Chemistry, 1996, v. 17, n. 3, p. 326, doi. 10.1002/(SICI)1096-987X(199602)17:3<326::AID-JCC7>3.0.CO;2-X
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Comparative study of free energies of solvation of phenylimidazole inhibitors of cytochrome P450 cam by free energy simulation, AMSOL, and Poisson Boltzmann methods.
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- Journal of Computational Chemistry, 1996, v. 17, n. 3, p. 273, doi. 10.1002/(SICI)1096-987X(199602)17:3<273::AID-JCC2>3.0.CO;2-S
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Computational developments in generalized valence bond calculations.
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- Journal of Computational Chemistry, 1996, v. 17, n. 3, p. 313, doi. 10.1002/(SICI)1096-987X(199602)17:3<313::AID-JCC6>3.0.CO;2-Y
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Masthead.
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- Journal of Computational Chemistry, 1996, v. 17, n. 3, p. fmi, doi. 10.1002/jcc.540170301
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An improvement of Davidson's iteration method: Applications to MRCI and MRCEPA calculations.
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- Journal of Computational Chemistry, 1996, v. 17, n. 3, p. 267, doi. 10.1002/(SICI)1096-987X(199602)17:3<267::AID-JCC1>3.0.CO;2-T
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Electrostatic binding energy calculation using the finite difference solution to the linearized Poisson-Boltzmann equation: Assessment of its accuracy.
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- Journal of Computational Chemistry, 1996, v. 17, n. 3, p. 350, doi. 10.1002/(SICI)1096-987X(199602)17:3<350::AID-JCC9>3.0.CO;2-U
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Simulation of the infrared spectra of amorphous silicon alloys.
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- Journal of Computational Chemistry, 1996, v. 17, n. 3, p. 306, doi. 10.1002/(SICI)1096-987X(199602)17:3<306::AID-JCC5>3.0.CO;2-Z
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