Works matching IS 01928651 AND DT 2001 AND VI 22 AND IP 16
Results: 15
Ab initio calculations on the \documentclass{article}\pagestyle{empty}\begin{document}$\tilde{\hbox{A}}\,{^{1}}\Pi$\end{document}.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 1896, doi. 10.1002/jcc.1140
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- Article
Revisiting the generator coordinate approximation for calculating the ro-vibrational energies of H \documentclass{article}\pagestyle{empty}\begin{document}$_{3}^{+}$\end{document}.
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- Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 2028, doi. 10.1002/jcc.1151
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- Article
Ground-state structures of polymers.
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- Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 1944, doi. 10.1002/jcc.1144
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- Article
Investigation of the use of density functionals in second- and third-row transition metal dimer calculations.
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- Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 1995, doi. 10.1002/jcc.1148
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- Article
Global physicochemical properties as activity discriminants for the mGluR1 subtype of metabotropic glutamate receptors.
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- Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 2018, doi. 10.1002/jcc.1150
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- Article
A polarizable electrostatic model of the N-methylacetamide dimer.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 1933, doi. 10.1002/jcc.1143
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- Article
Collective motions of myosin head derived from backbone molecular dynamics and combination with X-ray solution scattering data.
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- Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 1983, doi. 10.1002/jcc.1147
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- Article
Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction.
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- Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 1920, doi. 10.1002/jcc.1142
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- Article
Massive docking of flexible ligands using environmental niches in parallelized genetic algorithms.
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- Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 1971, doi. 10.1002/jcc.1146
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- Article
Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons.
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- Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 1887, doi. 10.1002/jcc.1139
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- Article
Theoretical study on reaction mechanism of the CF radical with nitrogen dioxide.
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- Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 1907, doi. 10.1002/jcc.1141
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- Article
Book review.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 2040, doi. 10.1002/jcc.1152
- Publication type:
- Article
Structure-based ligand design by a build-up approach and genetic algorithm search in conformational space.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 1956, doi. 10.1002/jcc.1145
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- Article
Ability of fullerenes to act as η<sup>6</sup> ligands in transition metal complexes. A comparative PM3(tm)-density functional theory study.
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- Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 1881, doi. 10.1002/jcc.1138
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- Article
Density functional studies of AnF<sub>6</sub> (An=U, Np, and Pu) and UF<sub>6− n</sub>Cl<sub> n</sub> ( n=1-6) using hybrid functionals: geometries and vibrational frequencies.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 2010, doi. 10.1002/jcc.1149
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- Article