Works matching IS 00207608 AND DT 2001 AND VI 85 AND IP 4/5

Results: 46

Sum-frequency generation first hyperpolarizability from time-dependent Hartree-Fock method.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 463, doi. 10.1002/qua.1504

By:

Quinet, Olivier;
Champagne, Benoît

Publication type:

Article

Molecular magnetism via resonating valence bonds for conjugated radicals and selected transition metal complexes.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 327, doi. 10.1002/qua.1544

By:

Klein, D. J.;
March, N. H.

Publication type:

Article

On prolate spheroidal wave functions for signal processing.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 392, doi. 10.1002/qua.1515

By:

Larsson, B.;
Levitina, T.;
Brändas, E. J.

Publication type:

Article

Symmetry and degeneracy in density functional theory.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 432, doi. 10.1002/qua.1526

By:

Katriel, Jacob;
Zahariev, Federico;
Burke, Kieron

Publication type:

Article

Reduced density matrices-Then and now.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 196, doi. 10.1002/qua.1537

By:

Coleman, A. John

Publication type:

Article

Quantal density functional theory of excited states: Application to an exactly solvable model.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 436, doi. 10.1002/qua.1519

By:

Slamet, Marlina;
Sahni, Viraht

Publication type:

Article

Solvable quartic potentials and their isospectral partners.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 244, doi. 10.1002/qua.10042

By:

Peña, J. J.;
Ovando, G.;
Morales‐Guzmán, D.;
Morales, J.

Publication type:

Article

Semiempirical INDO/S study on the solvatochromism of merocyanine dyes.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 529, doi. 10.1002/qua.10013

By:

Bicca de Alencastro, Ricardo;
Da Motta Neto, Joaquim Delphino

Publication type:

Article

QED-SCF, MCSCF, and coupled-cluster methods in quantum chemistry.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 272, doi. 10.1002/qua.10017

By:

Ohsaku, Tadafumi;
Yamaguchi, Kizashi

Publication type:

Article

Photoabsorption processes in nitrous oxide and formaldehyde.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 345, doi. 10.1002/qua.1510

By:

Martín, I.;
Velasco, A. M.;
Lavín, C.;
Olalla, E.;
Bustos, E.

Publication type:

Article

Hamiltonian factorization on the quantum phase space.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 239, doi. 10.1002/qua.1521

By:

Morales‐Guzmán, J. D.;
Morales, J.;
Peña, J. J.

Publication type:

Article

Vacancy interactions in cluster expansion formalism.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 301, doi. 10.1002/qua.1532

By:

Fuks, David;
Dorfman, Simon

Publication type:

Article

Long-range effects in optimizing the geometry of stereoregular polymers-IV: Explicit determination of the helical angle.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 539, doi. 10.1002/qua.1503

By:

Jacquemin, Denis;
Champagne, Benoît

Publication type:

Article

Electron propagator calculations with Kohn-Sham reference states.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 411, doi. 10.1002/qua.1543

By:

Shigeta, Y.;
Ferreira, A. M.;
Zakrzewski, V. G.;
Ortiz, J. V.

Publication type:

Article

Quantum coherent control of Coulomb enhancement by two-color pulseshaping.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 398, doi. 10.1002/qua.1514

By:

Pötz, Walter

Publication type:

Article

Substituent effects on the physical properties and p K a of phenol.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 569, doi. 10.1002/qua.1525

By:

Gross, Kevin C.;
Seybold, Paul G.

Publication type:

Article

Role of initial orbital alignment in H++K(4 p) collisions at low energies.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 382, doi. 10.1002/qua.1536

By:

Saha, Bidhan C.;
Kumar, Anil

Publication type:

Article

Generalized spin density functional theory for noncollinear molecular magnetism II-Influence of gradient correction and self-interaction correction.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 421, doi. 10.1002/qua.1507

By:

Yamanaka, S.;
Yamaki, D.;
Kiribayashi, S.;
Yamaguchi, K.

Publication type:

Article

meta and para substitution effects on the electronic state energies and ring-expansion reactivities of phenylnitrenes.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 492, doi. 10.1002/qua.1518

By:

Johnson, William T. G.;
Sullivan, Michael B.;
Cramer, Christopher J.

Publication type:

Article

The one-particle Green function-Revisited.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 251, doi. 10.1002/qua.1529

By:

Winkler, Peter;
Dai, Song‐Tao

Publication type:

Article

Temperature effects on the UV-Vis electronic spectrum of trans-stilbene.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 557, doi. 10.1002/qua.10016

By:

Kwasniewski, S. P.;
François, J. P.;
Deleuze, M. S.

Publication type:

Article

Imposing bounds on the high-order reduced density matrices elements.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 214, doi. 10.1002/qua.1517

By:

Valdemoro, C.;
Alcoba, D. R.;
Tel, L. M.;
Pérez‐Romero, E.

Publication type:

Article

Three conformers observed and characterized in 1-hexyne.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 514, doi. 10.1002/qua.1531

By:

Atticks, Karissa;
Bohn, Robert K.;
Michels, H. Harvey

Publication type:

Article

Quantum criticality at the large-dimensional limit: Three-body Coulomb systems.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 307, doi. 10.1002/qua.1542

By:

Shi, Qicun;
Kais, Sabre

Publication type:

Article

Surface segregation in bimetallic nanoclusters: Geometric and thermodynamic effects.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 580, doi. 10.1002/qua.1524

By:

Mainardi, Daniela S.;
Balbuena, Perla B.

Publication type:

Article

Possibilities of molecular magnetic metals and high T c superconductors in field effect transistor configurations.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 619, doi. 10.1002/qua.1506

By:

Kawakami, Takashi;
Kitagawa, Yasutaka;
Matsuoka, Fumitake;
Yamashita, Yoshifumi;
Isobe, Hiroshi;
Nagao, Hidemi;
Yamaguchi, Kizashi

Publication type:

Article

A fresh look at the computation of spherically averaged electron momentum densities for wave functions built from Gaussian-type functions.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 258, doi. 10.1002/qua.1520

By:

Thakkar, Ajit J.;
Sharma, Bhawani S.

Publication type:

Article

Electronic density-matrix algorithm for nonadiabatic couplings in molecular dynamics simulations.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 225, doi. 10.1002/qua.1528

By:

Tommasini, M.;
Chernyak, V.;
Mukamel, S.

Publication type:

Article

SCMEH-MO calculations on Cr2 and Mo2 molecules.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 509, doi. 10.1002/qua.1539

By:

Boudreaux, Edward A.;
Baxter, Eric

Publication type:

Article

A new version of the multireference averaged coupled-pair functional (MR-ACPF-2).

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 281, doi. 10.1002/qua.10019

By:

Gdanitz, Robert J.

Publication type:

Article

Anomalous energy losses for light projectiles traversing a polyvinylformyl resin.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 455, doi. 10.1002/qua.1530

By:

Porter, L. E.

Publication type:

Article

Can an independent-electron model be exact for an N-electron system?

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 405, doi. 10.1002/qua.1541

By:

Nesbet, R. K.

Publication type:

Article

Theoretical study of the vertical electron excitation of linear carbon clusters C3, C5, and C7.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 475, doi. 10.1002/qua.1512

By:

Giuffreda, M. G.;
Deleuze, M. S.;
François, J.‐P.;
Trofimov, A. B.

Publication type:

Article

Quantization of the ab initio nonadiabatic coupling matrix: The C2H molecule as a case study.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 315, doi. 10.1002/qua.1534

By:

Baer, Michael;
Mebel, Alexander M.

Publication type:

Article

Theoretical studies on field-induced superconductivity in molecular crystals.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 608, doi. 10.1002/qua.1505

By:

Nagao, Hidemi;
Kitagawa, Yasutaka;
Kawakami, Takashi;
Yoshimoto, Takashi;
Saito, Hiroaki;
Yamaguchi, Kizashi

Publication type:

Article

Relativistic effects in the optical response of HgSe by time-dependent density functionals theory.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 449, doi. 10.1002/qua.1516

By:

de Boeij, P. L.;
Kootstra, F.;
Snijders, J. G.

Publication type:

Article

Theory of electronically nonadiabatic reactions: Rotational, Coriolis, spin-orbit couplings and the hyperquantization algorithm.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 368, doi. 10.1002/qua.1527

By:

Aquilanti, V.;
Cavalli, S.;
De Fazio, D.;
Volpi, A.

Publication type:

Article

Theoretical study on the electronic structure and properties of synthetic MoFe3S3 compounds.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 469, doi. 10.1002/qua.1538

By:

Stavrev, K. K.;
Urahata, S.;
Herz, T.;
Han, J.;
Coucouvanis, D.

Publication type:

Article

Solving the hydrodynamic formulation of quantum mechanics: A parallel MLS method.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 263, doi. 10.1002/qua.1509

By:

Brook, R. Glenn;
Oppenheimer, Paul E.;
Weatherford, Charles A.;
Banicescu, Ioana;
Zhu, Jianping

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 171, doi. 10.1002/qua.10021

By:

Öhrn, N. Y.;
Sabin, J. R.

Publication type:

Article

Analysis of difference two-electron density matrix between two states of magnetic molecules.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 204, doi. 10.1002/qua.10014

By:

Yamaki, D.;
Nagao, H.;
Yamaguchi, K.

Publication type:

Article

Reactivity properties of derivatives of 2-imidazoline: an ab initio DFT study.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 546, doi. 10.1002/qua.10018

By:

Cruz, J.;
Martínez‐Aguilera, L. M. R.;
Salcedo, R.;
Castro, M.

Publication type:

Article

Properties of atoms in crystals: Dielectric polarization.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 592, doi. 10.1002/qua.1540

By:

Bader, Richard F. W.;
Matta, Chérif F.

Publication type:

Article

Explicitly correlated SCF study of small hydrides.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 520, doi. 10.1002/qua.1511

By:

Shillady, Donald D.;
Craig, John;
Rutan, Sarah

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 172, doi. 10.1002/qua.1551
Publication type:: Article

Stochastic molecular dynamics in simulations of metalloid impurities in metals.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 4/5, p. 354, doi. 10.1002/qua.1533

By:

Fuks, David;
Dorfman, Simon;
Mundim, Kleber C.;
Ellis, Donald E.

Publication type:

Article