Works matching IS 00207608 AND DT 1997 AND VI 65 AND IP 5

Results: 62

Does quantum probability predict frequency?

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 389, doi. 10.1002/(SICI)1097-461X(1997)65:5<389::AID-QUA3>3.0.CO;2-S

By:

Faris, William G.

Publication type:

Article

Study of ground and excited states of doped polyacetylene.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 651, doi. 10.1002/(SICI)1097-461X(1997)65:5<651::AID-QUA31>3.0.CO;2-2

By:

Das, G. P.;
Dudis, D. S.

Publication type:

Article

Ab initio prediction of the geometry and IR frequencies of the mono- and dihydrated complexes of the oxo-amino-tautomers of guanine.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 759, doi. 10.1002/(SICI)1097-461X(1997)65:5<759::AID-QUA42>3.0.CO;2-T

By:

Gorb, Leonid;
Leszczynski, Jerzy

Publication type:

Article

Floquet quasi-energies and eigenfunctions of the parabolic barrier.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 487, doi. 10.1002/(SICI)1097-461X(1997)65:5<487::AID-QUA13>3.0.CO;2-0

By:

Lefebvre, R.;
Palma, A.

Publication type:

Article

Structure of the correlation-kinetic component of the Kohn-Sham exchange potential in atoms and at metal surfaces.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 893, doi. 10.1002/(SICI)1097-461X(1997)65:5<893::AID-QUA53>3.0.CO;2-X

By:

Solomatin, Alexander;
Sahni, Viraht

Publication type:

Article

Low-energy electron scattering from a model H2 potential using finite elements in two dimensions.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 591, doi. 10.1002/(SICI)1097-461X(1997)65:5<591::AID-QUA24>3.0.CO;2-4

By:

Weatherford, Charles A.;
Dong, Mei;
Saha, Bidhan C.

Publication type:

Article

Electronic and structural properties of defects in c-BN.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 941, doi. 10.1002/(SICI)1097-461X(1997)65:5<941::AID-QUA57>3.0.CO;2-Y

By:

Mota, R.;
Piquini, P.;
Schmidt, T. M.;
Fazzio, A.

Publication type:

Article

Vibrational versus electronic first hyperpolarizabilities of mono- and disubstituted benzenes: An ab initio coupled Hartree-Fock investigation.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 689, doi. 10.1002/(SICI)1097-461X(1997)65:5<689::AID-QUA35>3.0.CO;2-V

By:

Champagne, Benoît

Publication type:

Article

Vibrational analysis of TeCl4. II. A Hartree-Fock, MP2, and density functional study.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 817, doi. 10.1002/(SICI)1097-461X(1997)65:5<817::AID-QUA46>3.0.CO;2-U

By:

Kovács, Attila;
Csonka, Gábor I.

Publication type:

Article

Shape transitions in polymer mushrooms compressed by a finite-size obstacle.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 519, doi. 10.1002/(SICI)1097-461X(1997)65:5<519::AID-QUA17>3.0.CO;2-Y

By:

Arteca, Gustavo A.

Publication type:

Article

Real-space multigrid solution of electrostatics problems and the Kohn-Sham equations.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 477, doi. 10.1002/(SICI)1097-461X(1997)65:5<477::AID-QUA12>3.0.CO;2-0

By:

Beck, Thomas L.

Publication type:

Article

Many-body valence-bond theory.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 421, doi. 10.1002/(SICI)1097-461X(1997)65:5<421::AID-QUA7>3.0.CO;2-Y

By:

Klein, D. J.;
Zhu, H.;
Valenti, R.;
Garcia-Bach, M. A.

Publication type:

Article

A semiempirical study on the ring-opening process for the cyclopropanone, 2,2-dimethylcyclopropanone, trans-2,3-di- tert-butylcyclopropanone, and spiro(bicyclo[2.2.1]heptane-2.1′-cyclopropan)-2′-one systems in solution.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 729, doi. 10.1002/(SICI)1097-461X(1997)65:5<729::AID-QUA39>3.0.CO;2-U

By:

Castillo, R.;
Andrés, J.;
Moliner, V.;
Safont, V. S.;
Oliva, M.

Publication type:

Article

Foundations of quantum mechanics: Building on von Neumann's heritage.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 379, doi. 10.1002/(SICI)1097-461X(1997)65:5<379::AID-QUA2>3.0.CO;2-T

By:

Emch, Gérard G.

Publication type:

Article

Reaction path for the insertion reaction of SnCl2 into the Pt(SINGLE BOND)Cl bond: An ab initio study.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 643, doi. 10.1002/(SICI)1097-461X(1997)65:5<643::AID-QUA30>3.0.CO;2-0

By:

Rocha, William R.;
De Almeida, Wagner B.

Publication type:

Article

Systematic study of the lowest energy states of Au n ( n=1-4) using DFT.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 749, doi. 10.1002/(SICI)1097-461X(1997)65:5<749::AID-QUA41>3.0.CO;2-T

By:

Seminario, Jorge M.;
Tour, James M.

Publication type:

Article

An ab initio study of oxygen vacancies and doping process of Nb and Cr atoms on TiO2 (110) surface models.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 625, doi. 10.1002/(SICI)1097-461X(1997)65:5<625::AID-QUA28>3.0.CO;2-#

By:

Sambrano, J. R.;
Andrés, J.;
Beltrán, A.;
Sensato, F. R.;
Leite, E. R.;
Stamato, F. M. L. G.;
Longo, E.

Publication type:

Article

Calculation of the absorption spectrum of benzene in condensed phase. A study of the solvent effects.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 885, doi. 10.1002/(SICI)1097-461X(1997)65:5<885::AID-QUA52>3.0.CO;2-V

By:

Coutinho, Kaline;
Canuto, Sylvio;
Zerner, M. C.

Publication type:

Article

Effective potential for e-atom scattering by DCS minimization at intermediate energies.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 585, doi. 10.1002/(SICI)1097-461X(1997)65:5<585::AID-QUA23>3.0.CO;2-0

By:

Paikeday, Joseph M.

Publication type:

Article

On computing the molecular detour matrix.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 415, doi. 10.1002/(SICI)1097-461X(1997)65:5<415::AID-QUA6>3.0.CO;2-Z

By:

Trinajstić, N.;
Nikolić, S.;
Mihalić, Z.

Publication type:

Article

Electron correlation effects upon the static (hyper)polarizabilities of push-pull conjugated polyenes and polyynes.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 679, doi. 10.1002/(SICI)1097-461X(1997)65:5<679::AID-QUA34>3.0.CO;2-V

By:

Jacquemin, Denis;
Champagne, Benoît;
André, Jean-Marie

Publication type:

Article

Quantum chemical study of the molecular dynamics of hydrated Li+ And Be2+ cations.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 803, doi. 10.1002/(SICI)1097-461X(1997)65:5<803::AID-QUA45>3.0.CO;2-Y

By:

Bischof, Gerhard;
Silbernagl, Alexander;
Hermansson, Kersti;
Probst, Michael

Publication type:

Article

Ab initio studies on the Ziegler-Natta polymerization mechanisms of ethylene and propylene. Role of cocatalysis and stereoregulation.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 739, doi. 10.1002/(SICI)1097-461X(1997)65:5<739::AID-QUA40>3.0.CO;2-T

By:

Sakai, Shogo

Publication type:

Article

A quadrature formula for correlation integrals.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 513, doi. 10.1002/(SICI)1097-461X(1997)65:5<513::AID-QUA16>3.0.CO;2-3

By:

Dai, Song-Tao;
Winkler, Peter

Publication type:

Article

Laser-induced alignment dynamics in multiphoton dissociation of H2+.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 617, doi. 10.1002/(SICI)1097-461X(1997)65:5<617::AID-QUA27>3.0.CO;2-Y

By:

Atabek, O.

Publication type:

Article

Understanding the mechanism of the addition of organomagnesium reagents to 2-hydroxypropanal: An ab initio molecular orbital analysis.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 719, doi. 10.1002/(SICI)1097-461X(1997)65:5<719::AID-QUA38>3.0.CO;2-U

By:

Oliva, Mónica;
Safont, Vicent S.;
Andrés, Juan;
Castillo, Raquel;
Moliner, Vicente

Publication type:

Article

Simulations of laser-assisted field emission within the local density approximation of Kohn-Sham density-functional theory.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 857, doi. 10.1002/(SICI)1097-461X(1997)65:5<857::AID-QUA49>3.0.CO;2-U

By:

Hagmann, Mark J.

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 377, doi. 10.1002/(SICI)1097-461X(1997)65:5<377::AID-QUA1>3.0.CO;2-T

By:

Öhrn, N. Y.;
Sabin, J. R.;
Zerner, M. C.

Publication type:

Article

Density matrix methods for semiconductor Coulomb dynamics.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 929, doi. 10.1002/(SICI)1097-461X(1997)65:5<929::AID-QUA56>3.0.CO;2-Q

By:

Dufty, James W.;
Kim, Chang Sub;
Bonitz, Michael;
Binder, Rolf

Publication type:

Article

Finite temperature ab initio calculation by path integral Monte Carlo method.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 471, doi. 10.1002/(SICI)1097-461X(1997)65:5<471::AID-QUA11>3.0.CO;2-6

By:

Kawabe, H.;
Kodama, K.;
Nagao, H.;
Nishikawa, K.

Publication type:

Article

Spin-averaged Hartree-Fock procedure for spectroscopic calculations: The absorption spectrum of Mn2+ in ZnS crystals.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 877, doi. 10.1002/(SICI)1097-461X(1997)65:5<877::AID-QUA51>3.0.CO;2-T

By:

Stavrev, Krassimir K.;
Zerner, Michael C.

Publication type:

Article

Correlated relativistic calculation of the giant resonance in the Gd3+ absorption spectrum.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 575, doi. 10.1002/(SICI)1097-461X(1997)65:5<575::AID-QUA22>3.0.CO;2-0

By:

Kotochigova, S.;
Levine, H.;
Tupitsyn, I.

Publication type:

Article

Bethe-Bloch stopping power parameters for polystyrene, kapton, and mylar.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 997, doi. 10.1002/(SICI)1097-461X(1997)65:5<997::AID-QUA62>3.0.CO;2-R

By:

Porter, L. E.

Publication type:

Article

Calculation of frequency-dependent polarizabilities for open-shell systems at the second-order Møller-Plesset perturbation theory level based on the quasi-energy derivative method.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 665, doi. 10.1002/(SICI)1097-461X(1997)65:5<665::AID-QUA33>3.0.CO;2-Z

By:

Kobayashi, Takao;
Sasagane, Kotoku;
Yamaguchi, Kizashi

Publication type:

Article

Kinetic energy functional derivative for the Thomas-Fermi atom in D dimensions.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 411, doi. 10.1002/(SICI)1097-461X(1997)65:5<411::AID-QUA5>3.0.CO;2-Z

By:

March, Norman H.;
Kais, Sabre

Publication type:

Article

CASSCF, MP2, and CASMP2 studies on addition reaction of singlet molecular oxygen to ethylene molecule.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 787, doi. 10.1002/(SICI)1097-461X(1997)65:5<787::AID-QUA44>3.0.CO;2-V

By:

Yoshioka, Yasunori;
Tsunesada, Tsunaki;
Yamaguchi, Kizashi;
Saito, Isao

Publication type:

Article

Exact numerical calculations of dissociative-ionization of molecular ions in intense laser fields: Non-Born-Oppenheimer dynamics.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 503, doi. 10.1002/(SICI)1097-461X(1997)65:5<503::AID-QUA15>3.0.CO;2-3

By:

Chelkowski, S.;
Foisy, C.;
Bandrauk, A. D.

Publication type:

Article

A theoretical study of the electronic structure of transition-element carbides M nC (M=Fe, Ni, Cu, n=1, 5; and M=Ti, n=1, 7) and their interactions with an O atom by DFT methods.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 919, doi. 10.1002/(SICI)1097-461X(1997)65:5<919::AID-QUA55>3.0.CO;2-Q

By:

Sosa, Ramón M.;
Gardiol, Patricia;
Beltrame, Gerardo

Publication type:

Article

Transannular interactions in S82+ and Se82+: Reality or artifact?

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 609, doi. 10.1002/(SICI)1097-461X(1997)65:5<609::AID-QUA26>3.0.CO;2-W

By:

Cioslowski, Jerzy;
Gao, Xiang

Publication type:

Article

Density-functional method for very large systems with LCAO basis sets.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 453, doi. 10.1002/(SICI)1097-461X(1997)65:5<453::AID-QUA9>3.0.CO;2-V

By:

Sánchez-Portal, Daniel;
Ordejón, Pablo;
Artacho, Emilio;
Soler, José M.

Publication type:

Article

C(SINGLE BOND)H(DOTTED BOND)O and N(SINGLE BOND)H(DOTTED BOND)O hydrogen bonds in liquid amides investigated by Monte Carlo simulation.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 709, doi. 10.1002/(SICI)1097-461X(1997)65:5<709::AID-QUA37>3.0.CO;2-U

By:

Cordeiro, João M. Marques

Publication type:

Article

Theoretical studies on the catalytic activity of Ag surface for the oxidation of olefins.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 839, doi. 10.1002/(SICI)1097-461X(1997)65:5<839::AID-QUA48>3.0.CO;2-S

By:

Nakatsuji, Hiroshi;
Hu, Zhen-Ming;
Nakai, Hiromi

Publication type:

Article

Relativistic many-body perturbation calculations for Zn and Cd and their singly ionized ions.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 545, doi. 10.1002/(SICI)1097-461X(1997)65:5<545::AID-QUA19>3.0.CO;2-1

By:

Ishikawa, Yasuyuki;
Koc, Konrad

Publication type:

Article

Two novel applications of Shepard-type interpolation for polyatomic systems: Reduced dimensionality HOCO and full dimensionality Ar-HCO.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 965, doi. 10.1002/(SICI)1097-461X(1997)65:5<965::AID-QUA59>3.0.CO;2-U

By:

Dzegilenko, Fedor N.;
Qi, Jianxin;
Bowman, Joel M.

Publication type:

Article

A molecular orbital study of the dimerization process of vinyl monomers.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 767, doi. 10.1002/(SICI)1097-461X(1997)65:5<767::AID-QUA43>3.0.CO;2-V

By:

Mora, M. A.

Publication type:

Article

Comparison of electron propagator methods for calculating electron detachment energies of anions.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 463, doi. 10.1002/(SICI)1097-461X(1997)65:5<463::AID-QUA10>3.0.CO;2-4

By:

Dolgounitcheva, O.;
Zakrzewski, V. G.;
Ortiz, J. V.

Publication type:

Article

Scalar-relativistic LCGTO DFT calculations for atoms using the Douglas-Kroll transformation.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 565, doi. 10.1002/(SICI)1097-461X(1997)65:5<565::AID-QUA21>3.0.CO;2-0

By:

Boettger, Jonathan C.

Publication type:

Article

Late transition-metal multiple bonding: Platinum phosphinidenes and ruthenium alkylidenes.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 987, doi. 10.1002/(SICI)1097-461X(1997)65:5<987::AID-QUA61>3.0.CO;2-R

By:

Benson, Michael T.;
Cundari, Thomas R.

Publication type:

Article

Nonrigid systems in chemistry: A unified view.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 399, doi. 10.1002/(SICI)1097-461X(1997)65:5<399::AID-QUA4>3.0.CO;2-R

By:

Kellman, Michael E.

Publication type:

Article

Free and hindered rotations in endohedral C60 fullerene complexes.

Published in:

International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 655, doi. 10.1002/(SICI)1097-461X(1997)65:5<655::AID-QUA32>3.0.CO;2-Z

By:

Hernández-Rojas, J.;
Ruiz, A.;
Bretón, J.;
Gomez Llorente, J. M.

Publication type:

Article