Works matching IS 01928651 AND DT 1999 AND VI 20 AND IP 13
Results: 11
Ab initio study of the reaction of CHO<sup>+</sup> with H<sub>2</sub>O and NH<sub>3</sub>.
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- Journal of Computational Chemistry, 1999, v. 20, n. 13, p. 1432, doi. 10.1002/(SICI)1096-987X(199910)20:13<1432::AID-JCC10>3.0.CO;2-O
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Computational methods for conformational analysis of unsymmetrical 1,3-diamines: 3-aminotropanes.
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- Journal of Computational Chemistry, 1999, v. 20, n. 13, p. 1371, doi. 10.1002/(SICI)1096-987X(199910)20:13<1371::AID-JCC4>3.0.CO;2-R
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Theoretical calculations on C<sub>30</sub>H<sub>12</sub> bowl-shaped hydrocarbons: NMR shielding constants, stability, and aromaticity.
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- Journal of Computational Chemistry, 1999, v. 20, n. 13, p. 1412, doi. 10.1002/(SICI)1096-987X(199910)20:13<1412::AID-JCC8>3.0.CO;2-F
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Predicting peptide structures using NMR data and deterministic global optimization.
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- Journal of Computational Chemistry, 1999, v. 20, n. 13, p. 1354, doi. 10.1002/(SICI)1096-987X(199910)20:13<1354::AID-JCC3>3.0.CO;2-N
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Modeling β-lactam interactions in aqueous solution through combined quantum mechanics-molecular mechanics methods.
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- Journal of Computational Chemistry, 1999, v. 20, n. 13, p. 1401, doi. 10.1002/(SICI)1096-987X(199910)20:13<1401::AID-JCC7>3.0.CO;2-M
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A CASSCF-CASPT2 study of the excited-state intramolecular proton transfer reaction in 1-amino-3-propenal using different active spaces.
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- Journal of Computational Chemistry, 1999, v. 20, n. 13, p. 1422, doi. 10.1002/(SICI)1096-987X(199910)20:13<1422::AID-JCC9>3.0.CO;2-B
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Broken symmetry approach to calculation of exchange coupling constants for homobinuclear and heterobinuclear transition metal complexes.
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- Journal of Computational Chemistry, 1999, v. 20, n. 13, p. 1391, doi. 10.1002/(SICI)1096-987X(199910)20:13<1391::AID-JCC6>3.0.CO;2-J
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Three variations of genetic algorithm for searching biomolecular conformation space: Comparison of GAP 1.0, 2.0, and 3.0.
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- Journal of Computational Chemistry, 1999, v. 20, n. 13, p. 1329, doi. 10.1002/(SICI)1096-987X(199910)20:13<1329::AID-JCC1>3.0.CO;2-H
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Atomic and bond properties in functionalized esters and amides.
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- Journal of Computational Chemistry, 1999, v. 20, n. 13, p. 1444, doi. 10.1002/(SICI)1096-987X(199910)20:13<1444::AID-JCC11>3.0.CO;2-G
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Joint quantum chemical and polarizable molecular mechanics investigation of formate complexes with penta- and hexahydrated Zn<sup>2+</sup>: Comparison between energetics of model bidentate, monodentate, and through-water Zn<sup>2+</sup> binding modes and evaluation of nonadditivity effects
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- Journal of Computational Chemistry, 1999, v. 20, n. 13, p. 1379, doi. 10.1002/(SICI)1096-987X(199910)20:13<1379::AID-JCC5>3.0.CO;2-0
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A comparison of ground- and excited-state properties of [Ru(bz)<sub>2</sub>]<sup>2+</sup> and bis(η<sup>6</sup>-benzene)ruthenium(II) p-toluenesulfonate using the density functional theory.
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- Journal of Computational Chemistry, 1999, v. 20, n. 13, p. 1343, doi. 10.1002/(SICI)1096-987X(199910)20:13<1343::AID-JCC2>3.0.CO;2-U
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