Works matching IS 00207608 AND DT 1994 AND VI 52 AND IP 1

Results: 23

A comparative study on the structure of M2Se and M2I+ (M = Ag, Au) using pseudopotentials and full Ab initio methods.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. 1, doi. 10.1002/qua.560520102

By:

Alemany, Pere;
Novoa, Juan J.;
Bengtsson, Lars

Publication type:

Article

Application of many-body perturbation theory in the localized representation for the all- trans conjugated polyenes.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. 127, doi. 10.1002/qua.560520113

By:

Kapuy, E.;
Bogár, F.;
Tfirst, E.

Publication type:

Article

Application of the GCA to a series of curve crossing topologies.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. 49, doi. 10.1002/qua.560520106

By:

Broeckhove, J.;
Keutgens, W.;
Lathouwers, L.;
Van Leuven, P.

Publication type:

Article

A vibrational Hamiltonian model for triatomic molecules based on the Kratzer and Poschl Teller potentials.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. 165, doi. 10.1002/qua.560520117

By:

Requena, Alberto;
Alacid, Mercedes;
Bastida, Adolfo;
Zúñiga, Jośe

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. fmi, doi. 10.1002/qua.560520101
Publication type:: Article

Ab initio calculations to the reactions of HF and HCl with Si(OH)4 and (HO)3SiOSi(OH)3: Modeling of SiO2 etching reactions.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. 117, doi. 10.1002/qua.560520112

By:

Jenichen, A.

Publication type:

Article

The role of the bond midpoint electron density in homonuclear molecular binding.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. 247, doi. 10.1002/qua.560520123

By:

March, N. H.

Publication type:

Article

Theoretical evolution of the third-order molecular polarizabilities as a function of chain length in thiophene and pyrrole oligomers.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. 39, doi. 10.1002/qua.560520105

By:

Beljonne, D.;
Shuai, Z.;
Brédas, J. L.

Publication type:

Article

Nuclear spin-spin coupling and nuclear motion.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. 153, doi. 10.1002/qua.560520116

By:

Raynes, W. T.;
Geertsen, J.;
Oddershede, J.

Publication type:

Article

Theoretical study of the conjugation length effect on the electronic and second-order nonlinear optical properties of amino-nitro diphenylacetylenes.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. 89, doi. 10.1002/qua.560520109

By:

Dehu, C.;
Brédas, J. L.

Publication type:

Article

MBOHO calculations of CH stretching frequencies in hydrocarbons and heterosubstituted hydrocarbons.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. 109, doi. 10.1002/qua.560520111

By:

Hu, Zhen-Min;
Zhan, Chang-Guo

Publication type:

Article

Internal dynamics of simple floppy molecules.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. 227, doi. 10.1002/qua.560520122

By:

Zülicke, L.;
Zuhrt, Ch.;
Chapuisat, X.;
Saint-Espès, C.

Publication type:

Article

A comprehensive approach to molecular charge density models: From distributed multipoles to fitted atomic charges.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. 17, doi. 10.1002/qua.560520104

By:

Ángyán, János G.;
Chipot, Christophe

Publication type:

Article

Iso-energy cutoff for the calculation of interionic potential of mean force in water.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. 147, doi. 10.1002/qua.560520115

By:

Mezei, Mihaly

Publication type:

Article

Dynamics of photochemical reactions: Simulation by quantum calculations for transition metal hydrides.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. 71, doi. 10.1002/qua.560520108

By:

Daniel, C.;
Heitz, M. C.;
Lehr, L.;
Schröder, T.;
Warmuth, B.

Publication type:

Article

Theoretical investigation of the enantioselective hydrogenation of α-ketoesters over pt/alumina modified with cinchonidine.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. 191, doi. 10.1002/qua.560520119

By:

Schwalm, O.;
Weber, J.;
Minder, B.;
Baiker, A.

Publication type:

Article

Ab initio calculations of isotropic hyperfine coupling constants in β-ketoenolyl radicals.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. 97, doi. 10.1002/qua.560520110

By:

Fortunelli, Alessandro

Publication type:

Article

On the accuracy of molecular properties by coupled-cluster methods for some difficult examples: Oxygen atom, iron atom, and cyano radical.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. 211, doi. 10.1002/qua.560520121

By:

Urban, Miroslav;
Watts, John D.;
Bartlett, Rodney J.

Publication type:

Article

Vibrational Stark effect and vibrational static electric properties of N2O.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. 9, doi. 10.1002/qua.560520103

By:

Andrés, José Luis;
Bertrán, Juan;
Duran, Miquel;
Marti, Josep

Publication type:

Article

Core photoionization satellites in fullerence and related model systems.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. 135, doi. 10.1002/qua.560520114

By:

Lunell, Sten;
Enkvist, Christer;
Agback, Martin;
Svensson, Svante;
Brühwiler, Paul A.

Publication type:

Article

On the determination of effective one-electron Hamiltonians to be used for studying large molecules.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. 59, doi. 10.1002/qua.560520107

By:

Couty, M.;
Lévy, B.

Publication type:

Article

Theoretical study of the structure and vibrational spectra of the (H2O)2...HF and H2O...(HF)2 molecular complexes.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. 177, doi. 10.1002/qua.560520118

By:

Rovira, Carme;
Constans, Pere;
Whangbo, M.-H.;
Novoa, Juan J.

Publication type:

Article

Structure and stability of BN microclusters: Ab initio calculations for (BN) n ( n = 2-4).

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. 199, doi. 10.1002/qua.560520120

By:

Sutjianto, Amin;
Pandey, Ravindra;
Manuel Recio, J.

Publication type:

Article

Works matching IS 00207608 AND DT 1994 AND VI 52 AND IP 1

A comparative study on the structure of M<sub>2</sub>Se and M<sub>2</sub>I<sup>+</sup> (M = Ag, Au) using pseudopotentials and full Ab initio methods.

Application of many-body perturbation theory in the localized representation for the all- trans conjugated polyenes.

Application of the GCA to a series of curve crossing topologies.

A vibrational Hamiltonian model for triatomic molecules based on the Kratzer and Poschl Teller potentials.

Masthead.

Ab initio calculations to the reactions of HF and HCl with Si(OH)<sub>4</sub> and (HO)<sub>3</sub>SiOSi(OH)<sub>3</sub>: Modeling of SiO<sub>2</sub> etching reactions.

The role of the bond midpoint electron density in homonuclear molecular binding.

Theoretical evolution of the third-order molecular polarizabilities as a function of chain length in thiophene and pyrrole oligomers.

Nuclear spin-spin coupling and nuclear motion.

Theoretical study of the conjugation length effect on the electronic and second-order nonlinear optical properties of amino-nitro diphenylacetylenes.

MBOHO calculations of CH stretching frequencies in hydrocarbons and heterosubstituted hydrocarbons.

Internal dynamics of simple floppy molecules.

A comprehensive approach to molecular charge density models: From distributed multipoles to fitted atomic charges.

Iso-energy cutoff for the calculation of interionic potential of mean force in water.

Dynamics of photochemical reactions: Simulation by quantum calculations for transition metal hydrides.

Theoretical investigation of the enantioselective hydrogenation of α-ketoesters over pt/alumina modified with cinchonidine.

Ab initio calculations of isotropic hyperfine coupling constants in β-ketoenolyl radicals.

On the accuracy of molecular properties by coupled-cluster methods for some difficult examples: Oxygen atom, iron atom, and cyano radical.

Vibrational Stark effect and vibrational static electric properties of N<sub>2</sub>O.

Core photoionization satellites in fullerence and related model systems.

On the determination of effective one-electron Hamiltonians to be used for studying large molecules.

Theoretical study of the structure and vibrational spectra of the (H<sub>2</sub>O)<sub>2</sub>...HF and H<sub>2</sub>O...(HF)<sub>2</sub> molecular complexes.

Structure and stability of BN microclusters: Ab initio calculations for (BN)<sub> n</sub> ( n = 2-4).