Works matching IS 00207608 AND DT 1990 AND VI 38

Results: 263

Electron correlation described by extended geminal models: The.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 4, p. 585, doi. 10.1002/qua.560380408

By:

Røeggen, I.

Publication type:

Article

Announcement call for contributions to paper symosium on algebraic methods in quantum chemistry and solid-state theory.

Published in:: International Journal of Quantum Chemistry, 1990, v. 38, n. 4, p. 608, doi. 10.1002/qua.560380411
Publication type:: Article

A study of hydration effects on the conformational aspects of gaba mediators.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 4, p. 533, doi. 10.1002/qua.560380404

By:

Majumdar, D.;
Guha, Sephali

Publication type:

Article

Large finite systems. Proceedings of the twentieth Jerusalem symposium on quantum chemistry and biochemistry. Edited by J. Jortner, A. Pullman, B. Pullman, and D. Reidel, Dordrecht, Holland, 1987.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 4, p. 607, doi. 10.1002/qua.560380410

By:

Calais, Jean-Louis

Publication type:

Article

Tunnel effect in proton transfer.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 4, p. 521, doi. 10.1002/qua.560380403

By:

Esquivel, J. L.;
Mata-Segreda, J. F.

Publication type:

Article

Modeling of real 20-component protein chains: Determination of the electronic density of states of aperiodic seven-component polypeptide chains containing strongly different amino acid residues.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 4, p. 573, doi. 10.1002/qua.560380407

By:

Bakhshi, A. K.;
Otto, P.;
Liegener, C.-M.;
Rehm, E.;
Ladik, J.

Publication type:

Article

Physical quantification of the biological effectiveness of ionizing radiations.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 4, p. 501, doi. 10.1002/qua.560380402

By:

Watt, D. E.;
Kadiri, L. A.

Publication type:

Article

Application of molecular orbital graph theory to vibrational problems of finite chain systems.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 4, p. 559, doi. 10.1002/qua.560380406

By:

Lü, Tianxiong;
Tachibana, Akitomo;
Yamabe, Tokio

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1990, v. 38, n. 4, p. fmi, doi. 10.1002/qua.560380401
Publication type:: Article

Splitting of n-fold rotationally symmetric graphs.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 4, p. 551, doi. 10.1002/qua.560380405

By:

Shen, Mingzuo

Publication type:

Article

A population analysis based on hybrid orbitals.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 4, p. 597, doi. 10.1002/qua.560380409

By:

Ming, Li

Publication type:

Article

Optimization of molecular electronic structure calculations. 1. Local symmetry and local symmetricized orbitals.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 3, p. 383, doi. 10.1002/qua.560380302

By:

Kovrikov, A. B.

Publication type:

Article

Squeezing transformation caused by frequency jumps for solving the problem of two coupled oscillators.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 3, p. 435, doi. 10.1002/qua.560380306

By:

Fan, Hong-Yi

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1990, v. 38, n. 3, p. fmi, doi. 10.1002/qua.560380301
Publication type:: Article

Density matrix of crystalline systems. II. The influence of structural and computational parameters.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 3, p. 419, doi. 10.1002/qua.560380305

By:

Pisani, C.;
Aprà, E.;
Causà, M.;
Orlando, R.

Publication type:

Article

Sur une tentative d'unification des théaories quantiques de la cancérisation par les polyacènes. II: Le rôle de la rèagion K dans le processus d'activation metabolique conduisant au cancérogène ultime. Théorie des régions M, L, et BK

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 3, p. 487, doi. 10.1002/qua.560380309

By:

Gayoso, Jose;
Kimri, Said

Publication type:

Article

Erratum.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 3, p. 499, doi. 10.1002/qua.560380311

By:

Volosov, Andrey

Publication type:

Article

Density matrix of crystalline systems. I. Long-range behavior and related computational problems.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 3, p. 395, doi. 10.1002/qua.560380304

By:

Pisani, C.;
Aprà, E.;
Causà, M.

Publication type:

Article

Sur une tentative d'unification des théaories quantiques de la cancèrisation par les polyacènes: I. Thèorie des règions M, L, et B.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 3, p. 461, doi. 10.1002/qua.560380308

By:

Gayoso, Jose;
Kimri, Said

Publication type:

Article

Theory of molecular fluids. Volume 1: Fundamentals. By C. G. Gray and K. E. Gubbins, The Clarendon Press, Oxford University Press, New York, 1984.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 3, p. 497, doi. 10.1002/qua.560380310

By:

Calais, Jean-Louis

Publication type:

Article

Optimization of molecular electronic structure calculations. 2. Calculation of symmetry-reduced matrix elements.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 3, p. 389, doi. 10.1002/qua.560380303

By:

Kovrikov, A. B.

Publication type:

Article

Molecular integrals in the generalized hylleraas- CI method.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 3, p. 447, doi. 10.1002/qua.560380307

By:

Lu, Yannan;
Huang, Zuqia

Publication type:

Article

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

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

Rudolph Zahradník.

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

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

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

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

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

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

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