Works matching IS 01928651 AND DT 2002 AND VI 23 AND IP 6
Results: 8
Novel computer program for fast exact calculation of accessible and molecular surface areas and average surface curvature.
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- Journal of Computational Chemistry, 2002, v. 23, n. 6, p. 600, doi. 10.1002/jcc.10061
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- Article
Multiple grid methods for classical molecular dynamics.
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- Journal of Computational Chemistry, 2002, v. 23, n. 6, p. 673, doi. 10.1002/jcc.10072
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- Article
Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model.
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- Journal of Computational Chemistry, 2002, v. 23, n. 6, p. 650, doi. 10.1002/jcc.10065
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Density functional theory for efficient ab initio molecular dynamics simulations in solution.
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- Journal of Computational Chemistry, 2002, v. 23, n. 6, p. 662, doi. 10.1002/jcc.10069
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- Article
Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method.
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- Journal of Computational Chemistry, 2002, v. 23, n. 6, p. 610, doi. 10.1002/jcc.10058
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- Article
Ab initio conformational studies on diols and binary diol-water systems using DFT methods. Intramolecular hydrogen bonding and 1:1 complex formation with water.
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- Journal of Computational Chemistry, 2002, v. 23, n. 6, p. 585, doi. 10.1002/jcc.10053
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Theoretical study on the mechanism of the <sup>1</sup>CHCl + NO reaction.
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- Journal of Computational Chemistry, 2002, v. 23, n. 6, p. 625, doi. 10.1002/jcc.10057
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- Article
Computation of pressure components due to Class II force fields.
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- Journal of Computational Chemistry, 2002, v. 23, n. 6, p. 667, doi. 10.1002/jcc.10070
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- Article