Works matching IS 01928651 AND DT 2002 AND VI 23 AND IP 14
Results: 9
Electron localization and delocalization in open-shell molecules.
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- Journal of Computational Chemistry, 2002, v. 23, n. 14, p. 1347, doi. 10.1002/jcc.10141
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CHIMERA: A software tool for reaction rate calculations and kinetics and thermodynamics analysis.
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- Journal of Computational Chemistry, 2002, v. 23, n. 14, p. 1375, doi. 10.1002/jcc.10105
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- Article
Genetic training of network using chaos concept: Application to QSAR studies of vibration modes of tetrahedral halides.
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- Journal of Computational Chemistry, 2002, v. 23, n. 14, p. 1357, doi. 10.1002/jcc.10149
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- Article
Hydration structure of human lysozyme investigated by molecular dynamics simulation and cryogenic X-ray crystal structure analyses: On the correlation between crystal water sites, solvent density, and solvent dipole.
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- Journal of Computational Chemistry, 2002, v. 23, n. 14, p. 1323, doi. 10.1002/jcc.10100
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Linear scaling approaches to quantum macromolecular similarity: Evaluating the similarity function.
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- Journal of Computational Chemistry, 2002, v. 23, n. 14, p. 1305, doi. 10.1002/jcc.10140
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- Article
Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods for enzymic reactions. II. An energy decomposition analysis.
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- Journal of Computational Chemistry, 2002, v. 23, n. 14, p. 1314, doi. 10.1002/jcc.10122
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- Article
A novel parallel algorithm for large-scale Fock matrix construction with small locally distributed memory architectures: RT parallel algorithm.
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- Journal of Computational Chemistry, 2002, v. 23, n. 14, p. 1337, doi. 10.1002/jcc.10133
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- Article
Effective Born radii in the generalized Born approximation: The importance of being perfect.
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- Journal of Computational Chemistry, 2002, v. 23, n. 14, p. 1297, doi. 10.1002/jcc.10126
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- Article
Direct ab initio dynamics study on the rate constants and kinetic isotope effect for the reactions of H atoms with GeD<sub> n</sub>(CH<sub>3</sub>)<sub>4− n</sub> ( n = 1-4).
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- Journal of Computational Chemistry, 2002, v. 23, n. 14, p. 1366, doi. 10.1002/jcc.10137
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- Article