Works matching IS 00207608 AND DT 1994 AND VI 52

Results: 194

A semiclassical density functional evaluation of the smoothly varying part of the Hartree-Fock binding energy in atoms.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 6, p. 1349, doi. 10.1002/qua.560520610

By:

Delchev, Ya. I.;
Pavlov, R. L.;
Pavlova, A.;
Marinova, L. P.;
Maruani, Jean

Publication type:

Article

Lower and upper bounds of the energy spectrum for potentials with multiminima.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 6, p. 1267, doi. 10.1002/qua.560520603

By:

Žitňan, Peter

Publication type:

Article

Role of tunneling of hydrogen in photoenolization of a ketone.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 6, p. 1317, doi. 10.1002/qua.560520607

By:

Sengupta, Debasis;
Chandra, A. K.

Publication type:

Article

Fast and stable algorithm for the analytical computation of two-center Coulomb and overlap integrals over Slater-type orbitals.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 6, p. 1249, doi. 10.1002/qua.560520602

By:

Hierse, W.;
Oppeneer, P. M.

Publication type:

Article

On a generalized Kepler-Coulomb system: Interbasis expansions.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 6, p. 1301, doi. 10.1002/qua.560520606

By:

Kibler, M.;
Mardoyan, L. G.;
Pogosyan, G. S.

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1994, v. 52, n. 6, p. fmi, doi. 10.1002/qua.560520601
Publication type:: Article

Extrapolation of real-space quantum chemical calculations from finite-size super cells to the ideal infinite system. II. Application to one-dimensional polymers.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 6, p. 1287, doi. 10.1002/qua.560520605

By:

Nolting, V.;
Verwoerd, W. S.

Publication type:

Article

X-ray scattering by water molecules studied by using synchrotron radiation.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 6, p. 1339, doi. 10.1002/qua.560520609

By:

Takeuchi, Hiroshi;
Nakagawa, Makoto;
Saito, Takayuki;
Egawa, Toru;
Tanaka, Kiyoshi;
Konaka, Shigehiro;
Mitsuhashi, Toshiyuki

Publication type:

Article

Construction of linearly independent relativistic symmetry orbitals for finite double-point groups including time reversal symmetry.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 6, p. 1369, doi. 10.1002/qua.560520611

By:

Meyer, J.

Publication type:

Article

Extrapolation of real-space quantum chemical calculations from finite-size super cells to the ideal infinite system. I. Theory.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 6, p. 1273, doi. 10.1002/qua.560520604

By:

Nolting, V.;
Verwoerd, W. S.

Publication type:

Article

Two types of Kramers rate equations for reactions in condensed media.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 5, p. 1219, doi. 10.1002/qua.560520507

By:

Christov, S. G.

Publication type:

Article

Quantum mechanical valence study of a bond-breaking-bond-forming process in triatomic systems.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 5, p. 1153, doi. 10.1002/qua.560520504

By:

Nalewajski, Roman F.;
Formosinho, Sebastiãto J.;
Varandas, AntÓnio J.C.;
Mrozek, Janusz

Publication type:

Article

The coordination chemistry of the catalytic zinc ion in alcohol dehydrogenase studied by ab initio quantum chemical calculations.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 5, p. 1229, doi. 10.1002/qua.560520508

By:

Ryde, Ulf

Publication type:

Article

Announcement.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 5, p. 1247, doi. 10.1002/qua.560520510

By:

Löwdin, Per-Olov

Publication type:

Article

Evaluation of cross sections for X-ray and high-energy electron scattering from molecular systems.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 5, p. 1145, doi. 10.1002/qua.560520503

By:

Wang, Jiahu;
Smith, Vedene H.

Publication type:

Article

Spectroscopic properties and potential energy curves of some low-lying electronic states of AlO, AlO+, LaO, and LaO+: An ab initio CASSCF study.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 6, p. 1329, doi. 10.1002/qua.560520608

By:

Márquez, Antonio;
Capitán, Maria José;
Odriozola, José Antonio;
Sanz, Javier Fernández

Publication type:

Article

Natural polyelectron population analysis.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 5, p. 1127, doi. 10.1002/qua.560520502

By:

Parrondo, Ramóan M.;
Karafiloglou, Padeleimon;
Marcos, Enrique Sánchez

Publication type:

Article

Improved tight-binding method.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 5, p. 1199, doi. 10.1002/qua.560520506

By:

Telezhkin, V. A.;
Rafalovich, A. A.

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1994, v. 52, n. 5, p. fmi, doi. 10.1002/qua.560520501
Publication type:: Article

Quantum chemical simulations of hole self-trapping in semi-ionic crystals.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 5, p. 1177, doi. 10.1002/qua.560520505

By:

Kantorovich, L.;
Stashans, A.;
Kotomin, E.;
Jacobs, P. W. M.

Publication type:

Article

Announcement.

Published in:: International Journal of Quantum Chemistry, 1994, v. 52, n. 5, p. 1245, doi. 10.1002/qua.560520509
Publication type:: Article

Ground-state properties of Cd xSn1- xTe: The role of d-electrons.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 919, doi. 10.1002/qua.560520417

By:

Grosch, G. H.;
Freytag, B.;
Range, K.-J.;
Rössler, U.

Publication type:

Article

Applicability to atoms of a large set of correlation energy functinals.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 1027, doi. 10.1002/qua.560520428

By:

San fabián, E.;
Moscardó, F.;
Pérez-jordá, J. M.

Publication type:

Article

An insight into optical and EPR properties of AgCl.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 1051, doi. 10.1002/qua.560520430

By:

Valiente, R.;
Aramburu, J. A.;
Barriuso, M. T.;
Moreno, M.

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. fmi, doi. 10.1002/qua.560520401
Publication type:: Article

Predictive chemical kinetics: Density functional and hartree-fock calculations on free-radial reaction transition states.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 837, doi. 10.1002/qua.560520412

By:

Green, William H.

Publication type:

Article

Bonding of acetylene to copper atom, dimer, and trimer.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 973, doi. 10.1002/qua.560520423

By:

Fournier, René

Publication type:

Article

An analysis of nonlocal density functionals in chemical bonding.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 711, doi. 10.1002/qua.560520405

By:

Leeuwen, Robert Van;
Baerends, Evert Jan

Publication type:

Article

Electronic structure of paramagnetic clusters of transition metal ions.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 903, doi. 10.1002/qua.560520416

By:

Bencini, Alessandro;
Uytterhoeven, Myriam G.;
Zanchini, Claudia

Publication type:

Article

On the electronic structure of MoO: Spin-polarized density functional calculations of spectroscopic properties of low-lying quintet, triplet, and septet states.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 1017, doi. 10.1002/qua.560520427

By:

Brocławik, Ewa;
Salahub, Dennis R.

Publication type:

Article

Density functional theory for Jahn-Teller systems.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 809, doi. 10.1002/qua.560520409

By:

Sukumar, N.

Publication type:

Article

The dependence of 10Dq upon the metal-ligand distance, R, for transition-metal complexes. What is its microscopic origin?

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 829, doi. 10.1002/qua.560520411

By:

Moreno, M.;
Barriuso, M. T.;
Aramburu, J. A.

Publication type:

Article

Density functional theory: An effective theoretical tool for the study of σ radicals.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 963, doi. 10.1002/qua.560520422

By:

Barone, Vincenzo;
Adamo, Carlo;
Russo, Nino

Publication type:

Article

First principles calculation of the optical properties and stability of hydrogenated silicon clusters.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 1113, doi. 10.1002/qua.560520433

By:

Hirao, Masahiko;
Uda, Tsuyoshi

Publication type:

Article

An analysis of the integrand occurring in correlation energy functionals.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 705, doi. 10.1002/qua.560520404

By:

Fortunelli, Alessandro;
Salvetti, Oriano

Publication type:

Article

The effects of nonlocal gradient corrections in density functional calculations of hydrocarbon radical hyperfine structures.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 879, doi. 10.1002/qua.560520415

By:

Eriksson, Leif A.;
Malkin, Vladimir G.;
Malkina, Olga L.;
Salahub, Dennis R.

Publication type:

Article

Density functional treatment of water-carbon dioxide van der waals complex.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 1011, doi. 10.1002/qua.560520426

By:

Abashkin, Yuri;
Mele, Franca;
Russo, Nino;
Toscano, Marirosa

Publication type:

Article

Numerical grids for density functional calculations of molecular properties.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 799, doi. 10.1002/qua.560520408

By:

Goursot, A.;
Pápai, I.;
Daul, C. A.

Publication type:

Article

Application of second-order density functional methods to the calculation of the LiFH potential energy surface.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 935, doi. 10.1002/qua.560520419

By:

Suárez, Cristina;
Aguado, Alfredo;
Tablero, César;
Paniagua, Miguel

Publication type:

Article

Direct minimization of the energy in density functional theory.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 817, doi. 10.1002/qua.560520410

By:

Fantucci, Piercarlo;
Polezzo, Stefano

Publication type:

Article

Investigations of hydrogen-bonded systems: Local density approximation and gradient corrections.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 957, doi. 10.1002/qua.560520421

By:

Kaschner, R.;
Seifert, G.

Publication type:

Article

Systematic LSD investigation on cationic boron clusters: B.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 1081, doi. 10.1002/qua.560520432

By:

Boustani, Ihsan

Publication type:

Article

Transition states and energy barriers from density functional studies: Representative isomerization reactions.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 695, doi. 10.1002/qua.560520403

By:

Abashkin, Yury;
Russo, Nino;
Toscano, Marirosa

Publication type:

Article

Density functional theory applied to the excited states of coordination compounds.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 867, doi. 10.1002/qua.560520414

By:

Daul, Claude

Publication type:

Article

Ionization potentials of atoms calculated with a nonlocal exchange and a local correlation functional.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 993, doi. 10.1002/qua.560520425

By:

Cordero, N. A.;
Gritsenko, O. V.;
Rubio, A.;
BalbáS, L. C.;
Alonso, J. A.

Publication type:

Article

A mass formula for the energy of metal clusters.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 767, doi. 10.1002/qua.560520407

By:

Mañanes, A.;
Membrado, M.;
Pacheco, A. F.;
Sañudo, J.;
Balbás, L. C.

Publication type:

Article

Geometrical and spectroscopical characterizations of some complex entities of aluminum(III) with fluoride ions by LDF-based calculations.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 927, doi. 10.1002/qua.560520418

By:

Bouyer, Frédéric;
Picard, Gérard;
Legendre, Jean-jacques

Publication type:

Article

A density functional study of pseudotetrahedral metal-nitrosyl complexes.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 1039, doi. 10.1002/qua.560520429

By:

Bohr, F.;
Chermette, H.;
Ruiz-lópez, M. F.

Publication type:

Article

Symmetry breaking and its influence on the correlation energy for CF.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 947, doi. 10.1002/qua.560520420

By:

Garcia de la vega, J. M.;
San fabian, E.

Publication type:

Article

The chemisorption of hydrogen on Cu(111): A dynamical study.

Published in:

International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 1067, doi. 10.1002/qua.560520431

By:

Forni, A.;
Wiesenekker, G.;
Baerends, E. J.;
Tantardini, G. F.

Publication type:

Article