Works matching IS 00207608 AND DT 1996 AND VI 57 AND IP 4

Results: 28

State-selective electron capture processes in collisions involving boron ions.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 611, doi. 10.1002/(SICI)1097-461X(1996)57:4<611::AID-QUA9>3.0.CO;2-0

By:

Bacchus-Montabonel, M. C.;
Fraija, F.

Publication type:

Article

Understanding relativistic effects of chemical bonding.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 641, doi. 10.1002/(SICI)1097-461X(1996)57:4<641::AID-QUA11>3.0.CO;2-3

By:

Schwarz, W. H. E.;
Rutkowski, A.;
Wang, S. G.

Publication type:

Article

Computer modeling of assembly of atoms in an electric field.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 741, doi. 10.1002/(SICI)1097-461X(1996)57:4<741::AID-QUA22>3.0.CO;2-1

By:

Sheka, E. F.;
Khavryutchenko, V. D.;
Zayetz, V. A.

Publication type:

Article

Relativistic many-body and QED calculations on atomic systems.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 683, doi. 10.1002/(SICI)1097-461X(1996)57:4<683::AID-QUA15>3.0.CO;2-1

By:

Lindgren, Ingvar

Publication type:

Article

Molecular orbital studies on the spin states of nitroxide species: Bis- and trisnitroxymetaphenylene, 1,1-bisnitroxyphenylethylene, and 4,6-dimethoxy-1,3-dialkylnitroxy-benzenes.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 781, doi. 10.1002/(SICI)1097-461X(1996)57:4<781::AID-QUA26>3.0.CO;2-1

By:

Trindle, Carl;
Nath Datta, Sambhu

Publication type:

Article

Tautomerism in 2,2′-bipyridyl-3,3′-diol.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 721, doi. 10.1002/(SICI)1097-461X(1996)57:4<721::AID-QUA19>3.0.CO;2-2

By:

Enchev, Venelin

Publication type:

Article

High-level ab initio calculations on CH.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 559, doi. 10.1002/(SICI)1097-461X(1996)57:4<559::AID-QUA4>3.0.CO;2-X

By:

Esseffar, M.;
Luna, A.;
Mó, O.;
Yáñez, M.

Publication type:

Article

From laser control of vibrationally mediated photodissociation to photodesorption: Model simulations of breaking metal-ligand bonds in organometallic molecules, clusters, and adsorbates at surfaces.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 595, doi. 10.1002/(SICI)1097-461X(1996)57:4<595::AID-QUA8>3.0.CO;2-T

By:

Daniel, C.;
De Vivie-Riedle, R.;
Heitz, M.-C.;
Manz, J.;
Saalfrank, P.

Publication type:

Article

A classification of open-shell states of molecules.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 625, doi. 10.1002/(SICI)1097-461X(1996)57:4<625::AID-QUA10>3.0.CO;2-#

By:

Wasilewski, Jan

Publication type:

Article

Platinum-centered octakis (triphenylphosphino gold) clusters: A relativistic MO study.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 735, doi. 10.1002/(SICI)1097-461X(1996)57:4<735::AID-QUA21>3.0.CO;2-Y

By:

Boča, Roman

Publication type:

Article

Density functional theory of chemical reactivity indices in some ion-molecule reaction systems.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 673, doi. 10.1002/(SICI)1097-461X(1996)57:4<673::AID-QUA14>3.0.CO;2-1

By:

Tachibana, Akitomo;
Kawauchi, Susumu;
Nakamura, Koichi;
Inaba, Hideyuki

Publication type:

Article

Application of the localized representation for studying interaction energies.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 775, doi. 10.1002/(SICI)1097-461X(1996)57:4<775::AID-QUA25>3.0.CO;2-Y

By:

Kozmutza, C.;
Kapuy, E.;
Evleth, E. M.;
Pipek, J.;
Trézl, L.

Publication type:

Article

Theoretical studies on the elimination of hydrogen fluoride from alkyl fluoride and its substituent effect.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 715, doi. 10.1002/(SICI)1097-461X(1996)57:4<715::AID-QUA18>3.0.CO;2-Z

By:

Fu, Xiao-Yuan;
Li, Qing-Ming;
Fang, De-Cai

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. fmi, doi. 10.1002/qua.560570401
Publication type:: Article

On the thermodynamic characteristics of the benzene ... Ar.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 551, doi. 10.1002/(SICI)1097-461X(1996)57:4<551::AID-QUA3>3.0.CO;2-X

By:

Vacek, Jaroslav;
Hobza, Pavel

Publication type:

Article

Theoretical study of spectroscopic properties of bicyclobutane, tricyclopentane, tricyclohexane, and octabisvalene.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 587, doi. 10.1002/(SICI)1097-461X(1996)57:4<587::AID-QUA7>3.0.CO;2-U

By:

Galasso, V.

Publication type:

Article

Ab initio study of lithiated N-methylpyridones.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 729, doi. 10.1002/(SICI)1097-461X(1996)57:4<729::AID-QUA20>3.0.CO;2-U

By:

Ramusino, Marina Cotta;
La Manna, Gianfranco

Publication type:

Article

Static and dynamic density functional investigation of hydrated beryllium dications.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 655, doi. 10.1002/(SICI)1097-461X(1996)57:4<655::AID-QUA12>3.0.CO;2-#

By:

Marx, D.;
Fois, E. S.;
Parrinello, M.

Publication type:

Article

An ab initio study on HXC(double bond)O ...︁ HY molecular complexes (X, Y = F, Cl).

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 757, doi. 10.1002/(SICI)1097-461X(1996)57:4<757::AID-QUA23>3.0.CO;2-W

By:

Nowek, Andrzej;
Leszczyński, Jerzy

Publication type:

Article

Theoretical studies of structure, stability, and chemical bonding in oxohydride OM.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 697, doi. 10.1002/(SICI)1097-461X(1996)57:4<697::AID-QUA16>3.0.CO;2-Y

By:

Rykova, E. A.;
Klimenko, N. M.;
Grigoŕev, A. I.

Publication type:

Article

Crystal-field splittings and optical spectra of transition-metal mixed-ligand complexes by effective Hamiltonian method.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 663, doi. 10.1002/(SICI)1097-461X(1996)57:4<663::AID-QUA13>3.0.CO;2-1

By:

Soudackov, A. V.;
Tchougreeff, A. L.;
Misurkin, I. A.

Publication type:

Article

Static characteristics of the ionization event in the He(2.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 543, doi. 10.1002/(SICI)1097-461X(1996)57:4<543::AID-QUA2>3.0.CO;2-Y

By:

Vojtík, Jan

Publication type:

Article

STOP: A slater-type orbital package for molecular electronic structure determination.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 801, doi. 10.1002/(SICI)1097-461X(1996)57:4<801::AID-QUA27>3.0.CO;2-0

By:

Bouferguene, A.;
Fares, M.;
Hoggan, P. E.

Publication type:

Article

Quantum chemical study of self-organized water fractals.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 767, doi. 10.1002/(SICI)1097-461X(1996)57:4<767::AID-QUA24>3.0.CO;2-W

By:

Andreev, Ye. A.;
Repyakh, I. V.

Publication type:

Article

Energies and structures of rotating argon clusters: Analytic descriptions and numerical simulations.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 707, doi. 10.1002/(SICI)1097-461X(1996)57:4<707::AID-QUA17>3.0.CO;2-X

By:

Lohr, Lawrence L.

Publication type:

Article

Theoretically calculated rovibronic transition spectra of KRb.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 575, doi. 10.1002/(SICI)1097-461X(1996)57:4<575::AID-QUA6>3.0.CO;2-V

By:

Yiannopoulou, A.;
Leininger, T.;
Lyyra, A. M.;
Jeung, G.-H.

Publication type:

Article

A study of the performance of numerical basis sets in DFT calculations on sulfur-containing molecules.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 533, doi. 10.1002/(SICI)1097-461X(1996)57:4<533::AID-QUA1>3.0.CO;2-Z

By:

Altmann, Julianna A.;
Handy, Nicholas C.;
Ingamells, Victoria E.

Publication type:

Article

A study of coronene-coronene association using atom-atom pair potentials.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 4, p. 567, doi. 10.1002/(SICI)1097-461X(1996)57:4<567::AID-QUA5>3.0.CO;2-W

By:

Rubio, Mercedes;
Ortí, Enrique;
Sánchez-Marín, José

Publication type:

Article