Works matching IS 00207608 AND DT 1990 AND VI 38 AND IP 2

Results: 32

Triplet-singlet splitting of the alkali metal clusters: Example of the Li6 clusters.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 149, doi. 10.1002/qua.560380210

By:

Koutecký, J.;
Boustani, I.;
Bonačića-Koutecký, V.

Publication type:

Article

Double bonds in the second and third periods. Ab initio study of the conjugation in H nX  YH mZH2 (X, Y = C, N, SI, and P; Z = B and N; n = 1, 2; m = 0, 1).

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 245, doi. 10.1002/qua.560380221

By:

Korkin, A. A.

Publication type:

Article

Rudolph Zahradník.

Published in:: International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 97, doi. 10.1002/qua.560380203
Publication type:: Article

Transfer of electronic excitation energy in partially disordered polymer chain.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 297, doi. 10.1002/qua.560380225

By:

Pálszegi, Tibor;
Kyseľ, Ondrej

Publication type:

Article

MNDO CI study of the photoisomerization about polar double bonds.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 231, doi. 10.1002/qua.560380219

By:

Ertl, Peter

Publication type:

Article

Variational calculations of the Wigner distribution function for selected anharmonic oscillators.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 373, doi. 10.1002/qua.560380232

By:

Włodarz, Joachim J.;
Nowakowski, Janusz

Publication type:

Article

Theoretical approach to reactions of polyatomic molecules.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 191, doi. 10.1002/qua.560380214

By:

Zülicke, L.;
Merkel, A.

Publication type:

Article

Optimum structures and vibrational frequencies of (SIC)2 clusters.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 121, doi. 10.1002/qua.560380207

By:

Fitzgerald, G. B.;
Bartlett, Rodney J.

Publication type:

Article

Investigation of the influence of the substitutes on the intensity of the absorption band of some polymethine dyes.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 225, doi. 10.1002/qua.560380218

By:

Balevičius, L.-M.;
Bolotin, A.;
Shatkovskaya, D.

Publication type:

Article

Theoretical study of the reaction Ne + H+2 → NEH+ + H in the 2A′ ground state.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 339, doi. 10.1002/qua.560380229

By:

Urban, J.;
Jaquet, R.;
Staemmler, V.

Publication type:

Article

Quantum chemical calculations of silicon clusters in silicon dioxide and point defects in β-cristobalite.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 239, doi. 10.1002/qua.560380220

By:

Gadiyak, G. V.;
Korolenko, I. V.;
Morokov, Yu. N.

Publication type:

Article

Theoretical description of nuclear quadrupole coupling in light diatomic molecules.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 357, doi. 10.1002/qua.560380231

By:

Vojtík, J.;
Paidarová, I.;
Špirko, V.;
Śavrda, J.;
Petráš, M.

Publication type:

Article

Title page.

Published in:: International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 95, doi. 10.1002/qua.560380202
Publication type:: Article

Intermolecular interactions with the direct reaction field method.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 181, doi. 10.1002/qua.560380213

By:

Van Duijnen, P. Th.;
Rullmann, J. A. C.

Publication type:

Article

Ab initio calculations of nuclear quadrupole coupling constants of low-lying rovibrational levels in the X1Σ+ and a1Σ+ states of all isotopic species of LiH.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 283, doi. 10.1002/qua.560380224

By:

Paidarová, I.;
Vojtík, J.;
Češpiva, L.;
Š;vrda, J.;
Špirko, V.

Publication type:

Article

Introductory remarks.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 119, doi. 10.1002/qua.560380206

By:

Kyseĺ, Ondrej

Publication type:

Article

MNDO calculation of reaction heats determininig the mechanism of antioxidant action of the phenols in polyolefins.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 221, doi. 10.1002/qua.560380217

By:

Bolotin, A.;
Pipiraité, P.

Publication type:

Article

The method of moments and chemical bonding: Interaction of two adatoms on simple cubic and B.C.C. transition metal (001) surfaces.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 329, doi. 10.1002/qua.560380228

By:

Pick, Štěpán;
Tomášek, Mojmír;
Luchini, Marco U.

Publication type:

Article

1 S core-level shifts of Al and Ar atoms in aluminum clusters.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 351, doi. 10.1002/qua.560380230

By:

Varga, Zs.;
Gyémánt, I. K.

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. fmi, doi. 10.1002/qua.560380201
Publication type:: Article

Spectroscopic studies on the protonation of Schiff bases.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 173, doi. 10.1002/qua.560380212

By:

Bicca Alencastro, R. De;
Badilescu, S.;
Lussier, L. S.;
Sandorfy, C.;
Thanh, H. Le;
Vocelle, D.

Publication type:

Article

Ground-state multiplicity by spin-extended Hartree-Fock method.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 279, doi. 10.1002/qua.560380223

By:

Mestechkin, M. M.;
Whyman, G. E.

Publication type:

Article

Biographical information.

Published in:: International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 115, doi. 10.1002/qua.560380205
Publication type:: Article

Localization of virtual orbitals.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 215, doi. 10.1002/qua.560380216

By:

Bartha, Ferenc;
Bogár, Ferenc;
Kapuy, Ede

Publication type:

Article

QCT study of isotopic effects in H + HBr abstraction and exchange reactions.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 321, doi. 10.1002/qua.560380227

By:

Tiňo, Jozef;
Urban, Ján;
Klimo, Viliam

Publication type:

Article

Applications of the MBPT in the localized representation.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 139, doi. 10.1002/qua.560380209

By:

Kapuy, Ede;
Bartha, Ferenc;
Bogár, Ferenc;
Csépes, Zoltán;
Kozmutza, Cornelia

Publication type:

Article

Computational chemistry on a PC.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 163, doi. 10.1002/qua.560380211

By:

Náray-Szabó, Gábor;
Ángyán, János G.;
Surján, Péter R.;
Szalóczy, Zsolt;
Ösapay, Klára;
Kövesdi, István;
Kolossváry, István

Publication type:

Article

Graph theory of synthons.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 253, doi. 10.1002/qua.560380222

By:

Kvasnička, V.;
Pospíchal, J.

Publication type:

Article

Publications of Rudolf Zahradník.

Published in:: International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 99, doi. 10.1002/qua.560380204
Publication type:: Article

Nonlinear coupling in the quantum statistical theory of proton transfer dynamics.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 209, doi. 10.1002/qua.560380215

By:

Baňacký, P.;
Zajac, A.

Publication type:

Article

Nonstandard turn of MDGI protein binding site of fatty acids?

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 311, doi. 10.1002/qua.560380226

By:

Suessmilch, R.;
Jaeger, J.;
Behlke, J.

Publication type:

Article

Solvent effects on mechanism of tetramethylene polymerization.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 2, p. 129, doi. 10.1002/qua.560380208

By:

Jug, Karl

Publication type:

Article

Works matching IS 00207608 AND DT 1990 AND VI 38 AND IP 2

Triplet-singlet splitting of the alkali metal clusters: Example of the Li<sub>6</sub> clusters.

Double bonds in the second and third periods. Ab initio study of the conjugation in H<sub> n</sub>X  YH<sub> m</sub>ZH<sub>2</sub> (X, Y = C, N, SI, and P; Z = B and N; n = 1, 2; m = 0, 1).

Rudolph Zahradník.

Transfer of electronic excitation energy in partially disordered polymer chain.

MNDO CI study of the photoisomerization about polar double bonds.

Variational calculations of the Wigner distribution function for selected anharmonic oscillators.

Theoretical approach to reactions of polyatomic molecules.

Optimum structures and vibrational frequencies of (SIC)<sub>2</sub> clusters.

Investigation of the influence of the substitutes on the intensity of the absorption band of some polymethine dyes.

Theoretical study of the reaction Ne + H<sup>+</sup><sub>2</sub> → NEH<sup>+</sup> + H in the <sup>2</sup>A′ ground state.

Quantum chemical calculations of silicon clusters in silicon dioxide and point defects in β-cristobalite.

Theoretical description of nuclear quadrupole coupling in light diatomic molecules.

Title page.

Intermolecular interactions with the direct reaction field method.

Ab initio calculations of nuclear quadrupole coupling constants of low-lying rovibrational levels in the X<sup>1</sup>Σ<sup>+</sup> and a<sup>1</sup>Σ<sup>+</sup> states of all isotopic species of LiH.

Introductory remarks.

MNDO calculation of reaction heats determininig the mechanism of antioxidant action of the phenols in polyolefins.

The method of moments and chemical bonding: Interaction of two adatoms on simple cubic and B.C.C. transition metal (001) surfaces.

1 S core-level shifts of Al and Ar atoms in aluminum clusters.

Masthead.

Spectroscopic studies on the protonation of Schiff bases.

Ground-state multiplicity by spin-extended Hartree-Fock method.

Biographical information.

Localization of virtual orbitals.

QCT study of isotopic effects in H + HBr abstraction and exchange reactions.

Applications of the MBPT in the localized representation.

Computational chemistry on a PC.

Graph theory of synthons.

Publications of Rudolf Zahradník.

Nonlinear coupling in the quantum statistical theory of proton transfer dynamics.

Nonstandard turn of MDGI protein binding site of fatty acids?

Solvent effects on mechanism of tetramethylene polymerization.