Works matching IS 00207608 AND DT 1988 AND VI 34

Results: 140

Thomas-Fermi theory from a perturbative treatment of the hydrogenic limit energy density functional: A possible link to local density functional theory.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 6, p. 509, doi. 10.1002/qua.560340604

By:

Bartolotti, Libero J.;
Parr, Robert G.;
Tal, Yoram

Publication type:

Article

Theoretical investigation of the Na+ + H2 system. III. Trajectory calculations of vibrationally inelastic collision processes.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 6, p. 559, doi. 10.1002/qua.560340608

By:

Zuhrt, Christian;
Jeziorek, Danuta;
Żurawski, Bronislav

Publication type:

Article

A measure of the error in wave functions.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 6, p. 505, doi. 10.1002/qua.560340603

By:

Fraga, Serafin

Publication type:

Article

A coupled-cluster method for quasidegenerate states.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 6, p. 535, doi. 10.1002/qua.560340607

By:

Meissner, L.;
Jankowski, K.;
Wasilewski, J.

Publication type:

Article

Structure of consistent ground state: Re-derivation of RPA vacuum and inclusion of higher RPA effects.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 6, p. 489, doi. 10.1002/qua.560340602

By:

Toyoda, Kaoru

Publication type:

Article

An interaction potential between an alanine zwitterion and a water molecule based on ab initio calculations.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 6, p. 527, doi. 10.1002/qua.560340606

By:

Ni, Xiangshan;
Shi, Xiufan;
Ling, Lunjiang

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1988, v. 34, n. 6, p. fmi, doi. 10.1002/qua.560340601
Publication type:: Article

Molecular conformations and molecular shape: A discrete characterization of continua of van der Waals surfaces.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 6, p. 517, doi. 10.1002/qua.560340605

By:

Arteca, Gustavo A.;
Mezey, Paul G.

Publication type:

Article

The use of symmetry in reciprocal space integrations. Asymmetric units and weighting factors for numerical integration procedures in any crystal symmetry.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 6, p. 571, doi. 10.1002/qua.560340609

By:

Ramirez, Rafael;
Böhm, Michael C.

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1988, v. 34, n. 5, p. fmi, doi. 10.1002/qua.560340501
Publication type:: Article

Effects of contraction and reduction of basis set size on the He.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 5, p. 437, doi. 10.1002/qua.560340505

By:

Roszak, S.;
Sokalski, W. A.

Publication type:

Article

Advances in chemical reaction dynamics. Edited by P. M. Rentzepis and Ch. Capellos, NATO ASI Series C, Vol. 184, Reidel, Dordrecht, 1986.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 5, p. 483, doi. 10.1002/qua.560340509

By:

Froelich, P.

Publication type:

Article

Relativistic theory of atoms and molecules. A Bibliography 1916-1985. By P. Pyykkö, Lecture Notes in Chemistry, Vol. 41, Edited by G. Berthier, et al., Springer-Verlag, Berlin, 1986.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 5, p. 487, doi. 10.1002/qua.560340511

By:

Ågren, Hans

Publication type:

Article

Modified all-valence.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 5, p. 423, doi. 10.1002/qua.560340504

By:

Lipiński, Jóazef

Publication type:

Article

Optical activity of small peptide chains with right-handed α-helix structure.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 5, p. 471, doi. 10.1002/qua.560340508

By:

Volosov, Andrey

Publication type:

Article

Structure and dynamics of molecular systems II. Edited by R. Daudel, J. P. Korb, J. P. Lemaistre, and J. Maruani, Reidel, Dordrecht, 1986.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 5, p. 485, doi. 10.1002/qua.560340510

By:

Froelich, P.

Publication type:

Article

Total π-electron energy in the 'variable β' Hückel method.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 5, p. 417, doi. 10.1002/qua.560340503

By:

Cioslowski, J.

Publication type:

Article

An algebraic Hamiltonian for electronic and nuclear degrees of freedom based on the vector model.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 5, p. 457, doi. 10.1002/qua.560340507

By:

Holme, T. A.;
Levine, R. D.

Publication type:

Article

Convergence radii of the perturbation expansions for the ground-state energies of finite Hubbard models.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 5, p. 407, doi. 10.1002/qua.560340502

By:

Hashimoto, Katsufumi;
Čížek, Jiří;
Paldus, Josef

Publication type:

Article

An indexing scheme for spin-free configurations of electrons.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 5, p. 445, doi. 10.1002/qua.560340506

By:

Dinesha, K. V.;
Rettrup, S.;
Sarma, C. R.

Publication type:

Article

Graph theory of molecular orbitals beyond tight-binding approximation.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 4, p. 325, doi. 10.1002/qua.560340403

By:

Zhou, Zhongxiang

Publication type:

Article

Inclusion of relativistic effects into ZDO methods. III. A. Quasi-relativistic INDO/1 version.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 4, p. 385, doi. 10.1002/qua.560340407

By:

Boča, Roman

Publication type:

Article

Shape wave in density functional theory.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 4, p. 309, doi. 10.1002/qua.560340402

By:

Tachibana, Akitomo

Publication type:

Article

Estimation of minima in 1 A1 states of the ozone molecule.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 4, p. 375, doi. 10.1002/qua.560340406

By:

Moscardó, Federico;
Andarias, Ramón;
San-Fabián, Emilio

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1988, v. 34, n. 4, p. fmi, doi. 10.1002/qua.560340401
Publication type:: Article

Structure and properties of nonclassical polymers. VII. Polymers with heteroatoms.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 4, p. 361, doi. 10.1002/qua.560340405

By:

Tyutyulkov, N. N.;
Ivanov, C. I.;
Schopov, I.;
Polansky, O. E.;
Olbrich, G.

Publication type:

Article

Particle-hole symmetry and complementary quantum systems.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 4, p. 333, doi. 10.1002/qua.560340404

By:

Živković, T. P.

Publication type:

Article

Numerical comparison of the Cooley and Kobeissi methods for solving the one-dimensional Schrödinger equation.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 4, p. 401, doi. 10.1002/qua.560340408

By:

Tellinghuisen, Joel

Publication type:

Article

C. A. Coulson and the surface energy of metals: A further comment.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 3, p. 301, doi. 10.1002/qua.560340311

By:

Hall, George G.

Publication type:

Article

The generalized padé approximants and chemical graph theory.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 3, p. 217, doi. 10.1002/qua.560340304

By:

Cioslowski, J.

Publication type:

Article

Core/valence partition and relativistic effects in effective potentials for transition metals.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 3, p. 267, doi. 10.1002/qua.560340308

By:

Pacios, L. Fernandez;
Calzada, P. Gomez

Publication type:

Article

Natural energy orbitals and the one-particle Green's function.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 3, p. 289, doi. 10.1002/qua.560340310

By:

Holleboom, L. J.;
Snijders, J. G.;
Baerends, E. J.

Publication type:

Article

Further evaluation and development of charge similarity indices for choosing molecular analogues.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 3, p. 207, doi. 10.1002/qua.560340303

By:

Richard, Ann M.;
Rabinowitz, James R.

Publication type:

Article

Interaction energy in small N-particle systems and the permutation group.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 3, p. 247, doi. 10.1002/qua.560340307

By:

Holas, A.;
Działak, H.;
Olszewski, S.

Publication type:

Article

A computational analysis of ortho-lithiation in aromatic systems.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 3, p. 199, doi. 10.1002/qua.560340302

By:

Jayasuriya, Keerthi;
Iyer, Sury

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, 1988, v. 34, n. 3, p. 307, doi. 10.1002/qua.560340313

By:

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

Publication type:

Article

Eigenlevel calculations for screened coulomb potential systems via an integration-free algorithm: Space pruning technique.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 3, p. 231, doi. 10.1002/qua.560340306

By:

Baykara, N. A.;
Demiralp, M.

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1988, v. 34, n. 3, p. fmi, doi. 10.1002/qua.560340301
Publication type:: Article

Announcement.

Published in:: International Journal of Quantum Chemistry, 1988, v. 34, n. 3, p. 305, doi. 10.1002/qua.560340312
Publication type:: Article

Extrapolation of the total energy of polymers to the bulk limit using generalized padé approximants.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 3, p. 225, doi. 10.1002/qua.560340305

By:

Cioslowski, J.;
Bessis, D.

Publication type:

Article

Intershell nl4 f electron correlation effects.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 3, p. 279, doi. 10.1002/qua.560340309

By:

Jankowski, K.;
Malinowski, P.;
Sokołowski, A.

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1988, v. 34, n. 2, p. fmi, doi. 10.1002/qua.560340201
Publication type:: Article

Spin and charge densities from Hiller-Sucher-Feinberg identities. Test calculations for He, B, C, N, O, and F atoms and H2O, N2, and CH3 molecules.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 2, p. 195, doi. 10.1002/qua.560340212

By:

Ishida, Kazuhiro

Publication type:

Article

Simplified expansion of Slater orbitals about displaced centers.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 2, p. 121, doi. 10.1002/qua.560340205

By:

Rico, J. Fernández;
Lóapez, R.;
Ramíarez, G.

Publication type:

Article

Control over theoretical descriptions of atoms and molecules. An information theoretic approach to the automatic classification and systematic improvement of approximate wave functions.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 2, p. 185, doi. 10.1002/qua.560340209

By:

Maroulis, George

Publication type:

Article

Second announcement.

Published in:: International Journal of Quantum Chemistry, 1988, v. 34, n. 2, p. 193, doi. 10.1002/qua.560340211
Publication type:: Article

A regular periodic table of the elements and its quantum mechanical requirement.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 2, p. 107, doi. 10.1002/qua.560340204

By:

Purdela, D.

Publication type:

Article

Reduced-diabatic vibrational close coupled treatment of molecular dissociation dynamics.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 2, p. 161, doi. 10.1002/qua.560340208

By:

Pernot, P.;
Atabek, O.;
Beswick, J. A.;
Levy, B.

Publication type:

Article

Announcement.

Published in:: International Journal of Quantum Chemistry, 1988, v. 34, n. 2, p. 191, doi. 10.1002/qua.560340210
Publication type:: Article

Linear integrability of wave functions.

Published in:

International Journal of Quantum Chemistry, 1988, v. 34, n. 2, p. 103, doi. 10.1002/qua.560340203

By:

Koga, Toshikatsu;
Thakkar, Ajit J.

Publication type:

Article