Works matching IS 01928651 AND DT 1996 AND VI 17 AND IP 2
Results: 12
Pyrrolizidine alkaloids necine bases: Ab initio, semiempirical, and molecular mechanics approaches to molecular properties.
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- Journal of Computational Chemistry, 1996, v. 17, n. 2, p. 156, doi. 10.1002/(SICI)1096-987X(19960130)17:2<156::AID-JCC3>3.0.CO;2-V
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A semiempirical computational study of electron transfer reactivity of one- vs. two-ring model systems for anthracycline pharmacophores. I. A rationale for mode of action.
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- Journal of Computational Chemistry, 1996, v. 17, n. 2, p. 204, doi. 10.1002/(SICI)1096-987X(19960130)17:2<204::AID-JCC8>3.0.CO;2-#
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Masthead.
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- Journal of Computational Chemistry, 1996, v. 17, n. 2, p. fmi, doi. 10.1002/jcc.540170201
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A comparison between two massively parallel algorithms for Monte Carlo computer simulation: An investigation in the grand canonical ensemble.
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- Journal of Computational Chemistry, 1996, v. 17, n. 2, p. 250, doi. 10.1002/(SICI)1096-987X(19960130)17:2<250::AID-JCC11>3.0.CO;2-N
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Molecular dynamics simulation of a rhinovirus capsid under rotational symmetry boundary conditions.
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- Journal of Computational Chemistry, 1996, v. 17, n. 2, p. 191, doi. 10.1002/(SICI)1096-987X(19960130)17:2<191::AID-JCC7>3.0.CO;2-R
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A metropolis Monte Carlo method for analyzing the energetics and dynamics of lipopolysaccharide supramolecular structure and organization.
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- Journal of Computational Chemistry, 1996, v. 17, n. 2, p. 238, doi. 10.1002/(SICI)1096-987X(19960130)17:2<238::AID-JCC10>3.0.CO;2-F
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Computation of hydration free energies using a parameterized continuum model: Study of equilibrium geometries and reactive processes in water solution.
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- Journal of Computational Chemistry, 1996, v. 17, n. 2, p. 148, doi. 10.1002/(SICI)1096-987X(19960130)17:2<148::AID-JCC2>3.0.CO;2-W
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Solvent effects: 6. A comparison between gas phase and solution acidities.
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- Journal of Computational Chemistry, 1996, v. 17, n. 2, p. 185, doi. 10.1002/(SICI)1096-987X(19960130)17:2<185::AID-JCC6>3.0.CO;2-S
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Theoretical investigations on 1,2-ethanediol: The problem of intramolecular hydrogen bonds.
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- Journal of Computational Chemistry, 1996, v. 17, n. 2, p. 133, doi. 10.1002/(SICI)1096-987X(19960130)17:2<133::AID-JCC1>3.0.CO;2-X
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Direct CI method in restricted configuration spaces.
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- Journal of Computational Chemistry, 1996, v. 17, n. 2, p. 178, doi. 10.1002/(SICI)1096-987X(19960130)17:2<178::AID-JCC5>3.0.CO;2-T
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Inter-C<sup>α</sup> atomic potentials derived from the statistics of average interresidue distances in proteins: Application to bovine pancreatic trypsin inhibitor.
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- Journal of Computational Chemistry, 1996, v. 17, n. 2, p. 226, doi. 10.1002/(SICI)1096-987X(19960130)17:2<226::AID-JCC9>3.0.CO;2-Y
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A chemometric analysis of ab initio vibrational frequencies and infrared intensities of methyl fluoride.
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- Journal of Computational Chemistry, 1996, v. 17, n. 2, p. 167, doi. 10.1002/(SICI)1096-987X(19960130)17:2<167::AID-JCC4>3.0.CO;2-U
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