Ab initio crystal structure predictions for flexible hydrogen-bonded molecules. Part II. Accurate energy minimization.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 8, p. 805, doi. 10.1002/jcc.1046
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2001 AND VI 22 AND IP 8
Results: 7
1
2
Flexible molecular superposition: development of a combined similarity index and application of the constrained optimization technique.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 8, p. 888, doi. 10.1002/jcc.1052
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- Publication type:
- Article
3
Calculation of stacking geometries by a modified MM2 method.
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- Journal of Computational Chemistry, 2001, v. 22, n. 8, p. 835, doi. 10.1002/jcc.1049
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- Publication type:
- Article
4
MSINDO parameterization for third-row transition metals.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 8, p. 861, doi. 10.1002/jcc.1051
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- Publication type:
- Article
5
Density functional theory studies on the dissociation energies of metallic salts: relationship between lattice and dissociation energies.
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- Journal of Computational Chemistry, 2001, v. 22, n. 8, p. 827, doi. 10.1002/jcc.1048
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- Publication type:
- Article
6
Calculation of sequence-dependent free energies of hydration of dipeptides formed by alanine and glycine.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 8, p. 846, doi. 10.1002/jcc.1050
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- Publication type:
- Article
7
Ab initio crystal structure predictions for flexible hydrogen-bonded molecules. Part III. Effect of lattice vibrations.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 8, p. 816, doi. 10.1002/jcc.1047
- By:
- Publication type:
- Article