Works matching IS 00207608 AND DT 1987 AND VI 32

Results: 180

Sanibel Symposium.

Published in:: International Journal of Quantum Chemistry, 1987, v. 32, n. 6, p. 723, doi. 10.1002/qua.560320610
Publication type:: Article

Some aspects of approach to equilibrium in classical and quantum systems.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 6, p. 669, doi. 10.1002/qua.560320605

By:

Kumičáak, Juraj;
Brändas, Erkki

Publication type:

Article

Spin-Projected EHF equations.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 6, p. 711, doi. 10.1002/qua.560320609

By:

Pavlides, P.;
Sales, K. D.

Publication type:

Article

Renormalized inner projection-a case study: The octic oscillator.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 6, p. 663, doi. 10.1002/qua.560320604

By:

Vinette, Francine;
Cizek, Jiri;
Vrscay, Edward R.

Publication type:

Article

Variational construction of diabatic states.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 6, p. 705, doi. 10.1002/qua.560320608

By:

Pavlović, Milica;
Kučar, Jasna;
Hendeković, Josip

Publication type:

Article

Intersubband transition energies in quantum wells in n-Type GaAs-Al x Ga1 - xAs heterostructures.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 6, p. 655, doi. 10.1002/qua.560320603

By:

Gomes, V. M. S.;
Oliveira, G. M. G.;
Leite, J. R.;
Chaves, A. S.

Publication type:

Article

A method for constructing diabatic states by interpolation on the reduced density matrix.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 6, p. 699, doi. 10.1002/qua.560320607

By:

Kučar, Jasna;
Pavlović, Milica;
Hendeković, Josip

Publication type:

Article

Spin-Independent alternant systems.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 6, p. 621, doi. 10.1002/qua.560320602

By:

Živković, T. P.

Publication type:

Article

The intramolecular conversion of monothioformic acid: An ab initio study.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 6, p. 685, doi. 10.1002/qua.560320606

By:

Toro-Labbe, A.;
Cardenas, C.

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1987, v. 32, n. 6, p. fmi, doi. 10.1002/qua.560320601
Publication type:: Article

Pair-excitation MCSCF treatment of small molecules in an optimized Slater-Transform-Preuss basis set.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 5, p. 551, doi. 10.1002/qua.560320502

By:

Guner, O. F.;
Shillady, D. D.;
Ottenbrite, R. M.;
Rao, B. K.;
Yurtsever, E.

Publication type:

Article

Conformation of p-dimethylamino aza styryl dyes.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 5, p. 595, doi. 10.1002/qua.560320506

By:

Patnaik, Lalit N.;
Das, Sarojini

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1987, v. 32, n. 5, p. fmi, doi. 10.1002/qua.560320501
Publication type:: Article

On the linearly driven parametric oscillator.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 5, p. 591, doi. 10.1002/qua.560320505

By:

Fernández, Francisco M.;
Castro, Eduardo A.

Publication type:

Article

A gauge-variational calculation of molecular diamagnetic susceptibility.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 5, p. 575, doi. 10.1002/qua.560320504

By:

Sinha, S. K.;
Ghosh, R.

Publication type:

Article

The double many-body expansion of potential energy surfaces from interacting 2S atoms.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 5, p. 563, doi. 10.1002/qua.560320503

By:

Varandas, A. J. C.

Publication type:

Article

Rayleigh-Schrödinger perturbation expansions for a hydrogen atom in a polynomial perturbation.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 5, p. 613, doi. 10.1002/qua.560320507

By:

Vrscay, Edward R.

Publication type:

Article

Simple qualitative rules to study the surface electronic structure of some binary crystals.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 4, p. 501, doi. 10.1002/qua.560320410

By:

Tomášek, Mojmír;
Pick, Štěpán

Publication type:

Article

Handbook of gaussian basis sets: A compendium for ab-initio molecular orbital calculations. By Raymond Poirier, Roy Kari, and Imre Csizmadia. Elsevier science publishers B.V., Amsterdem, 1985.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 4, p. 549, doi. 10.1002/qua.560320414

By:

Ågren, Hans

Publication type:

Article

Method of local-scaling transformations and density functional theory in quantum chemistry. II. The procedure for reproducing a many-electron wave function from x-ray diffraction data on one-electron density.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 4, p. 467, doi. 10.1002/qua.560320407

By:

Kryachko, Eugene S.;
Petkov, Ivan Zh.;
Stoitsov, Mario V.

Publication type:

Article

A model calculation on the transport of excitation energy in a molecular crystal.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 4, p. 411, doi. 10.1002/qua.560320402

By:

Datta, S. N.;
Priyadarshy, S.

Publication type:

Article

Geometrical derivatives of energy surfaces and molecular properties. Edited by Poul Jorgensen and Jack Simons, D. Reidel publishing company, Dordrecht, 1986.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 4, p. 547, doi. 10.1002/qua.560320413

By:

Ågren, Hans

Publication type:

Article

Some considerations on the sturmian approach to green's functions.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 4, p. 457, doi. 10.1002/qua.560320406

By:

Engelmann, Alejandro R.;
Natiello, Mario A.

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1987, v. 32, n. 4, p. fmi, doi. 10.1002/qua.560320401
Publication type:: Article

LCAO-MO Similarity Measures and Taxonomy*.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 4, p. 517, doi. 10.1002/qua.560320412

By:

Carbó, Ramon;
Domingo, Llorenç

Publication type:

Article

The functional derivatives of the Rayleigh's quotient-concept and applications.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 4, p. 451, doi. 10.1002/qua.560320405

By:

Cioslowski, J.

Publication type:

Article

Structure and properties of nonclassical polymers. V. On a class of nonalternant polymers with localized nonbonding bands.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 4, p. 491, doi. 10.1002/qua.560320409

By:

Polansky, O. E.;
Schuster, P.;
Ivanov, C. I.;
Tyutyulkov, N.

Publication type:

Article

Hypervirial.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 4, p. 511, doi. 10.1002/qua.560320411

By:

Zúñiga, J.;
Hidalgo, A.;
Bernabé, F.;
Fuster, A.;
Requena, A.

Publication type:

Article

Conformation dynamics of macromolecules.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 4, p. 435, doi. 10.1002/qua.560320404

By:

Luo, Liaofu

Publication type:

Article

Method of local-scaling transformations and density functional theory in quantum chemistry. III. The energy density functional: Spin-restricted approach.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 4, p. 473, doi. 10.1002/qua.560320408

By:

Kryachko, Eugene S.;
Petkov, Ivan Zh.;
Stoitsov, Mario V.

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1987, v. 32, n. 3, p. fmi, doi. 10.1002/qua.560320301
Publication type:: Article

Quantum theory of dielectric relaxation in polar solids.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 3, p. 405, doi. 10.1002/qua.560320312

By:

Georgiev, M.;
Gochev, A.;
Diaz-Gongora, A.

Publication type:

Article

The Coulomb Green's function in IR3 and its relation to the harmonic oscillator in IR4.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 3, p. 349, doi. 10.1002/qua.560320305

By:

Briels, W. J.

Publication type:

Article

Quantum theory of collective phenomena. By G. L. Sewell, Oxford University Press, 1986.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 3, p. 399, doi. 10.1002/qua.560320309

By:

Kumar, Pradeep

Publication type:

Article

The electronic structure and properties of molecules and molecular crystals.

Published in:: International Journal of Quantum Chemistry, 1987, v. 32, n. 3, p. 403, doi. 10.1002/qua.560320311
Publication type:: Article

Alternant systems and their properties.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 3, p. 313, doi. 10.1002/qua.560320304

By:

Živković, T. P.

Publication type:

Article

The theory of chemical reaction dynamics. Edited by D. C. Clary, D. Reidel Publishing Company, Dordrecht, Holland, 1986.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 3, p. 397, doi. 10.1002/qua.560320308

By:

Micha, David A.

Publication type:

Article

Rotations, quaternions and double groups. By Simon L. Altmann, Clarendon Press, Oxford, 1986, 317 pp.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 3, p. 401, doi. 10.1002/qua.560320310

By:

Rösch, N.

Publication type:

Article

Accurate electron density and one-electron properties for the beryllium atom.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 3, p. 295, doi. 10.1002/qua.560320303

By:

Esquivel, Rodolfo O.;
Bunge, Annik Vivier

Publication type:

Article

A Griffin-Hill-Wheeler version of the Hartree-Fock equations.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 3, p. 409, doi. 10.1002/qua.560320314

By:

Mohallem, J. R.;
Dreizler, R. M.;
Trsic, M.

Publication type:

Article

The effect of 'full' and 'limited' counterpoise corrections with different basis sets on the energy and the equilibrium distance of hydrogen bonded dimers.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 2, p. 207, doi. 10.1002/qua.560320206

By:

Alagona, Giuliano;
Ghio, Caterina;
Cammi, Roberto;
Tomasi, Jacopo

Publication type:

Article

Basis set extension effects on the He2 interaction energy components.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 3, p. 279, doi. 10.1002/qua.560320302

By:

Sokalski, W. A.;
Roszak, S.

Publication type:

Article

Total atomic binding energy via the density functional theory.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 3, p. 407, doi. 10.1002/qua.560320313

By:

Csavinszky, P.

Publication type:

Article

Polyatomic SCF calculations with numerical orbitals. I. Introduction and computational experiments on the CYBER 205.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 3, p. 361, doi. 10.1002/qua.560320306

By:

Alexander, S. A.;
Monkhorst, H. J.

Publication type:

Article

Direct calculation of the Hartree-Fock interaction energy via exchange-perturbation expansion. The He ...︁ He interaction.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 2, p. 149, doi. 10.1002/qua.560320202

By:

Jeziorska, Małgorzata;
Jeziorski, Bogumił;
Čížek, Jiří

Publication type:

Article

Exchange perturbation theories.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 3, p. 377, doi. 10.1002/qua.560320307

By:

Klein, D. J.

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1987, v. 32, n. 2, p. fmi, doi. 10.1002/qua.560320201
Publication type:: Article

'Non-muffin tin' corrections of the SCF X.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 2, p. 193, doi. 10.1002/qua.560320205

By:

Rubin, I. R.;
Lobatch, V. A.;
Shulgin, B. V.

Publication type:

Article

Development and parametrization of sindo1 for second-row elements.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 2, p. 265, doi. 10.1002/qua.560320209

By:

Jug, Karl;
Iffert, Rüdiger;
Schulz, Joachim

Publication type:

Article