Works matching IS 01928651 AND DT 1999 AND VI 20 AND IP 13

Results: 11

Ab initio study of the reaction of CHO+ with H2O and NH3.

Published in:

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

By:

López, R.;
Del Río, E.;
Menéndez, M. I.;
Sordo, T. L.

Publication type:

Article

Computational methods for conformational analysis of unsymmetrical 1,3-diamines: 3-aminotropanes.

Published in:

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

By:

Lewin, Anita H.;
Sorensen, Jennifer B.;
Dustman, John A.;
Bowen, J. Phillip

Publication type:

Article

Theoretical calculations on C30H12 bowl-shaped hydrocarbons: NMR shielding constants, stability, and aromaticity.

Published in:

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

By:

Ferrer, Santiago Melchor;
Molina, Jose Molina

Publication type:

Article

Predicting peptide structures using NMR data and deterministic global optimization.

Published in:

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

By:

Klepeis, J. L.;
Floudas, C. A.;
Morikis, D.;
Lambris, J. D.

Publication type:

Article

Modeling β-lactam interactions in aqueous solution through combined quantum mechanics-molecular mechanics methods.

Published in:

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

By:

Pitarch, Jesús;
Pascual-Ahuir, Juan-Luis;
Silla, Estanislao;
Tuñón, Iñaki;
Ruiz-López, Manuel F.

Publication type:

Article

A comparison of ground- and excited-state properties of [Ru(bz)2]2+ and bis(η6-benzene)ruthenium(II) p-toluenesulfonate using the density functional theory.

Published in:

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

By:

Gilardoni, F.;
Weber, J.;
Hauser, A.;
Daul, C.

Publication type:

Article

Broken symmetry approach to calculation of exchange coupling constants for homobinuclear and heterobinuclear transition metal complexes.

Published in:

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

By:

Ruiz, Eliseo;
Cano, Joan;
Alvarez, Santiago;
Alemany, Pere

Publication type:

Article

Three variations of genetic algorithm for searching biomolecular conformation space: Comparison of GAP 1.0, 2.0, and 3.0.

Published in:

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

By:

Jin, A. Y.;
Leung, F. Y.;
Weaver, D. F.

Publication type:

Article

Atomic and bond properties in functionalized esters and amides.

Published in:

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

By:

Graña, Ana M.;
Mosquera, Ricardo A.

Publication type:

Article

Joint quantum chemical and polarizable molecular mechanics investigation of formate complexes with penta- and hexahydrated Zn2+: Comparison between energetics of model bidentate, monodentate, and through-water Zn2+ binding modes and evaluation of nonadditivity effects

Published in:

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

By:

Tiraboschi, Gilles;
Roques, Bernard-Pierre;
Gresh, Nohad

Publication type:

Article

A CASSCF-CASPT2 study of the excited-state intramolecular proton transfer reaction in 1-amino-3-propenal using different active spaces.

Published in:

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

By:

Forés, Marta;
Adamowicz, Ludwik

Publication type:

Article

Works matching IS 01928651 AND DT 1999 AND VI 20 AND IP 13

Ab initio study of the reaction of CHO<sup>+</sup> with H<sub>2</sub>O and NH<sub>3</sub>.

Computational methods for conformational analysis of unsymmetrical 1,3-diamines: 3-aminotropanes.

Theoretical calculations on C<sub>30</sub>H<sub>12</sub> bowl-shaped hydrocarbons: NMR shielding constants, stability, and aromaticity.

Predicting peptide structures using NMR data and deterministic global optimization.

Modeling β-lactam interactions in aqueous solution through combined quantum mechanics-molecular mechanics methods.

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.

Broken symmetry approach to calculation of exchange coupling constants for homobinuclear and heterobinuclear transition metal complexes.

Three variations of genetic algorithm for searching biomolecular conformation space: Comparison of GAP 1.0, 2.0, and 3.0.

Atomic and bond properties in functionalized esters and amides.

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

A CASSCF-CASPT2 study of the excited-state intramolecular proton transfer reaction in 1-amino-3-propenal using different active spaces.