Works matching IS 00207608 AND DT 1990 AND VI 38

Results: 263

Masthead.

Published in:: International Journal of Quantum Chemistry, 1990, v. 38, n. 6, p. fmi, doi. 10.1002/qua.560380601
Publication type:: Article

Density matrices and density functionals. Proceedings of the A. John Coleman Symposium. Edited by R. Erdahl and V. H. Smith, Jr., D. Reidel, Dordrecht, 1987.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 6, p. 869, doi. 10.1002/qua.560380610

By:

Calais, Jean-Louis

Publication type:

Article

Density functional calculation of transition metal cluster energy surfaces.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 5, p. 691, doi. 10.1002/qua.560380510

By:

Beznosjuk, S. A.;
Dajanov, R. D.;
Kuldjanov, A. T.

Publication type:

Article

Approximate density matrices and wigner distribution functions from density, kinetic energy density, and idempotency constraints.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 6, p. 819, doi. 10.1002/qua.560380605

By:

Morrison, Robert C.;
Yang, Weitao;
Parr, Robert G.;
Lee, Chengteh

Publication type:

Article

Explicit algebraic form of coupled cluster equations for the PPP model of benzene with an approximate inclusion of triexcited clusters.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 6, p. 831, doi. 10.1002/qua.560380606

By:

Čížek, J.;
Paldus, J.;
Vinette, F.

Publication type:

Article

Hyperspherical harmonics. Applications in Quantum Theory. By. J. Avery, Kluwer Academic Publishers, Dordrecht, Boston, London, 1989.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 6, p. 867, doi. 10.1002/qua.560380609

By:

Calais, Jean-Louis

Publication type:

Article

Erratum.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 6, p. 871, doi. 10.1002/qua.560380611

By:

Maslen, E. N.;
Trefry, M. G.

Publication type:

Article

The effect of interlayer interactions on chemisorption pattern stability: Hydrogen atoms on graphite.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 6, p. 799, doi. 10.1002/qua.560380604

By:

LaFemina, John P.

Publication type:

Article

Numerical determination of the electronic structure of atoms, diatomic and polyatomic molecules. Edited by M. Defranceschi and J. Delhalle, Kluwer Academic Publishers, Dordrecht, Boston, London, 1989.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 6, p. 865, doi. 10.1002/qua.560380608

By:

Calais, Jean-Louis

Publication type:

Article

EUCHEM conference tromsø, June 20, 1989.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 5, p. 613, doi. 10.1002/qua.560380503

By:

Fukui, Kenichi

Publication type:

Article

On the long way from the Coulombic Hamiltonian to the intermolecular energy surfaces: Concluding remarks at the tromsø conference, June 20-22, 1989.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 5, p. 741, doi. 10.1002/qua.560380514

By:

Löwdin, Per-olov

Publication type:

Article

Transition structures and energy barriers of pericyclic reactions in the CASSCF approach.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 5, p. 653, doi. 10.1002/qua.560380507

By:

Janoschek, Rudolf;
Kalcher, Josef

Publication type:

Article

Approximating quasi-particle density functional calculations of small active clusters: Strong electron correlation effects.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 6, p. 779, doi. 10.1002/qua.560380603

By:

Beznosjuk, S. A.;
Minaev, B. F.;
Dajanov, R. D.;
Muldakhmetov, Z. M.

Publication type:

Article

The virial theorem scaling model for estimating the charge sensitivities of hydrogens in molecules.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 6, p. 853, doi. 10.1002/qua.560380607

By:

Streszewski, Marcin;
Nalewajski, Roman F.

Publication type:

Article

Applicability of multi-reference many-body perturbation theory to the determination of potential energy surfaces: A model study.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 6, p. 761, doi. 10.1002/qua.560380602

By:

Zarrabian, S.;
Paldus, J.

Publication type:

Article

Preface.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 5, p. 611, doi. 10.1002/qua.560380502

By:

Skancke, Per N.

Publication type:

Article

Exploring the potential energy hypersurface of histamine monocation: Tautomerism in gas phase.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 5, p. 727, doi. 10.1002/qua.560380513

By:

Tapia, O.;
Cárdenas, R.;
Smeyers, Y. G.;
Hernández-Laguna, A.;
Rández, J. J.;
Rández, F. J.

Publication type:

Article

Methods for electron correlation on large molecules.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 5, p. 641, doi. 10.1002/qua.560380506

By:

Sæbø, Svein

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1990, v. 38, n. 5, p. fmi, doi. 10.1002/qua.560380501
Publication type:: Article

Analysis of molecular shape changes along reaction paths.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 5, p. 713, doi. 10.1002/qua.560380512

By:

Arteca, Gustavo A.;
Mezey, Paul G.

Publication type:

Article

The modeling of nucleophilic and electrophilic additions and substitutions using extended Hückel-based reaction potentials.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 5, p. 623, doi. 10.1002/qua.560380505

By:

Daul, Claude;
Goursot, Annick;
Morgantini, Pierre-Yves;
Weber, Jacques

Publication type:

Article

Covalent and ionic contributions to the bonding of atomic and molecular adsorbates on metal surfaces: A cluster model approach.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 5, p. 675, doi. 10.1002/qua.560380509

By:

Pacchioni, G.;
Bagus, P. S.;
Philpott, M. R.;
Nelin, C. J.

Publication type:

Article

Molecular point symmetry and the phase of the electronic wave function: Tools for the prediction of critical points of potential energy surfaces.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 5, p. 699, doi. 10.1002/qua.560380511

By:

Mezey, Paul G.

Publication type:

Article

Theoretical study of single-electron capture in the N5+ + He and O6+ + He collisions by means of ab initio methods.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 5, p. 615, doi. 10.1002/qua.560380504

By:

Bacchus-Montabonel, M. C.;
Amezian, K.

Publication type:

Article

Announcement.

Published in:: International Journal of Quantum Chemistry, 1990, v. 38, n. 5, p. 759, doi. 10.1002/qua.560380515
Publication type:: Article

Localized orbitals for the description of molecular interaction.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, n. 5, p. 665, doi. 10.1002/qua.560380508

By:

Kozmutza, C.;
Kapuy, E.

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

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

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

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

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

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

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

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

Masthead.

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

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

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

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

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 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

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

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

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