Results: 12
Monte Carlo simulations of Na atoms in dynamically disordered Ar systems: Solid, liquid, and critical-point fluid Ar.
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 3, p. 381, doi. 10.1002/(SICI)1096-987X(199702)18:3<381::AID-JCC8>3.0.CO;2-Q
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- Article
Topological analysis of electron density distribution taken from a pseudopotential calculation.
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 3, p. 416, doi. 10.1002/(SICI)1096-987X(199702)18:3<416::AID-JCC11>3.0.CO;2-G
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- Article
Prediction of peptide conformation: The adaptive simulated annealing approach.
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 3, p. 323, doi. 10.1002/(SICI)1096-987X(199702)18:3<323::AID-JCC3>3.0.CO;2-W
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- Article
A potential function for computer simulation studies of proton transfer in acetylacetone.
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 3, p. 368, doi. 10.1002/(SICI)1096-987X(199702)18:3<368::AID-JCC7>3.0.CO;2-S
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- Article
Energy minimization of rigid-geometry polypeptides with exactly closed disulfide loops.
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 3, p. 403, doi. 10.1002/(SICI)1096-987X(199702)18:3<403::AID-JCC10>3.0.CO;2-J
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- Article
Study of solvent effects by means of averaged solvent electrostatic potentials obtained from molecular dynamics data.
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 3, p. 313, doi. 10.1002/(SICI)1096-987X(199702)18:3<313::AID-JCC2>3.0.CO;2-X
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- Article
An improved force field for conformational analysis of sulfated polysaccharides.
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 3, p. 351, doi. 10.1002/(SICI)1096-987X(199702)18:3<351::AID-JCC6>3.0.CO;2-T
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- Article
Approximate molecular electrostatic potentials from semiempirical wavefunctions.
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- Journal of Computational Chemistry, 1997, v. 18, n. 3, p. 301, doi. 10.1002/(SICI)1096-987X(199702)18:3<301::AID-JCC1>3.0.CO;2-Y
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- Article
Basis set approach to solution of poisson equation for small molecules immersed in solvent.
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 3, p. 343, doi. 10.1002/(SICI)1096-987X(199702)18:3<343::AID-JCC5>3.0.CO;2-U
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- Article
Evaluation of activation energy of thermally stimulated solid-state reactions under arbitrary variation of temperature.
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 3, p. 393, doi. 10.1002/(SICI)1096-987X(199702)18:3<393::AID-JCC9>3.0.CO;2-P
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- Publication type:
- Article
A massively parallel multireference configuration interaction program: The parallel COLUMBUS program.
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 3, p. 430, doi. 10.1002/(SICI)1096-987X(199702)18:3<430::AID-JCC12>3.0.CO;2-M
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- Article
Ab initio and density functional study of the conformational space of <sup>1</sup>C<sub>4</sub> α-L-fucose.
- Published in:
- Journal of Computational Chemistry, 1997, v. 18, n. 3, p. 330, doi. 10.1002/(SICI)1096-987X(199702)18:3<330::AID-JCC4>3.0.CO;2-V
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- Publication type:
- Article