Works matching IS 00207608 AND DT 2000 AND VI 80 AND IP 4/5

Results: 63

Optimizing the geometry of stereoregular polymers. III. Polyyne and the basis set quasi-linear dependence.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 863, doi. 10.1002/1097-461X(2000)80:4/5<863::AID-QUA36>3.0.CO;2-6

By:

Jacquemin, Denis;
Champagne, Benoît

Publication type:

Article

Hybridization effect upon the vibrational second hyperpolarizability: An ab initio study of acetylene, ethylene, and ethane.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 871, doi. 10.1002/1097-461X(2000)80:4/5<871::AID-QUA37>3.0.CO;2-2

By:

Quinet, Olivier;
Champagne, Benoît

Publication type:

Article

Theoretical analysis of the Cope rearrangement of 1,5-hexadiene.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 1099, doi. 10.1002/1097-461X(2000)80:4/5<1099::AID-QUA59>3.0.CO;2-C

By:

Sakai, Shogo

Publication type:

Article

C60 Cyclized hook-and-ladder carbynes.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 1087, doi. 10.1002/1097-461X(2000)80:4/5<1087::AID-QUA58>3.0.CO;2-K

By:

Dobrowolski, JAN Cz.;
Mazurek, Aleksander P.

Publication type:

Article

MP2, Tamm-Dancoff, and RPA methods based on the generalized HF solution.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 701, doi. 10.1002/1097-461X(2000)80:4/5<701::AID-QUA19>3.0.CO;2-K

By:

Yamaki, D.;
Shigeta, Y.;
Yamanaka, S.;
Nagao, H.;
Yamaguchi, K.

Publication type:

Article

Probing the role of local propensity in peptide turn formation.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 1125, doi. 10.1002/1097-461X(2000)80:4/5<1125::AID-QUA62>3.0.CO;2-J

By:

Mohanty, D.;
Elber, R.;
Thirumalai, D.

Publication type:

Article

Eigenvalues to arbitrary precision for one-dimensional Schrödinger equations by the shooting method using integer arithmetic.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 842, doi. 10.1002/1097-461X(2000)80:4/5<842::AID-QUA33>3.0.CO;2-M

By:

Jones, H. W.;
Jain, J. L.

Publication type:

Article

The role of coherence and time in the mechanism of dynamical symmetry breaking and localization.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 950, doi. 10.1002/1097-461X(2000)80:4/5<950::AID-QUA44>3.0.CO;2-G

By:

Malinovskaya, S. A.;
Cederbaum, L. S.

Publication type:

Article

Generalized spin density functional theory for noncollinear molecular magnetism.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 664, doi. 10.1002/1097-461X(2000)80:4/5<664::AID-QUA15>3.0.CO;2-C

By:

Yamanaka, S.;
Yamaki, D.;
Shigeta, Y.;
Nagao, H.;
Yoshioka, Y.;
Suzuki, N.;
Yamaguchi, K.

Publication type:

Article

Monte Carlo-quantum mechanics study of the UV-visible spectrum of benzophenone in water.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 1062, doi. 10.1002/1097-461X(2000)80:4/5<1062::AID-QUA55>3.0.CO;2-3

By:

Urahata, Sergio;
Canuto, Sylvio

Publication type:

Article

Direct iterative solution of the generalized Bloch equation. V. Application to N2.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 782, doi. 10.1002/1097-461X(2000)80:4/5<782::AID-QUA26>3.0.CO;2-3

By:

Meissner, Holger;
Paldus, Josef

Publication type:

Article

State-changing collisions of low-Rydberg Na atoms with ground state He atoms: A low-energy study involving spherical and nonspherical initial target states.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 1011, doi. 10.1002/1097-461X(2000)80:4/5<1011::AID-QUA50>3.0.CO;2-Y

By:

Saha, Bidhan C.;
Kumar, Anil

Publication type:

Article

Molecular dynamics study on liquid 1-octanol.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 999, doi. 10.1002/1097-461X(2000)80:4/5<999::AID-QUA48>3.0.CO;2-K

By:

de Oliveira, César Augusto Fernandes;
Guimarães, Cristiano Ruch Werneck;
de Alencastro, Ricardo Bicca

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 989, doi. 10.1002/1097-461X(2000)80:4/5<989::AID-QUA47>3.0.CO;2-Q

By:

Paikeday, Joseph M.

Publication type:

Article

Complete set of solutions of the generalized Bloch equation.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 757, doi. 10.1002/1097-461X(2000)80:4/5<757::AID-QUA25>3.0.CO;2-A

By:

Kowalski, K.;
Piecuch, P.

Publication type:

Article

Excitation energies from time-dependent density functional theory using exact and approximate potentials.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 534, doi. 10.1002/1097-461X(2000)80:4/5<534::AID-QUA3>3.0.CO;2-V

By:

Petersilka, M.;
Gross, E. K. U.;
Burke, Kieron

Publication type:

Article

Model Hamiltonians derived from Kohn-Sham theory.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 582, doi. 10.1002/1097-461X(2000)80:4/5<582::AID-QUA7>3.0.CO;2-K

By:

Fournier, René;
Jiang, Nan

Publication type:

Article

Density functional study of molecular recognition and reactivity of thiourea derivatives used in sensors for heavy metal polluting cations.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 609, doi. 10.1002/1097-461X(2000)80:4/5<609::AID-QUA10>3.0.CO;2-3

By:

Perez‐Marín, L.;
Castro, M.;
Otazo‐Sánchez, E.;
Cisneros, G. A.

Publication type:

Article

Phase transitions in insulating molecular fluids and in assemblies of charged particles.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 692, doi. 10.1002/1097-461X(2000)80:4/5<692::AID-QUA18>3.0.CO;2-X

By:

March, N. H.

Publication type:

Article

Localization, conductivity, and superconductivity.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 713, doi. 10.1002/1097-461X(2000)80:4/5<713::AID-QUA21>3.0.CO;2-1

By:

Larsson, Sven;
Klimkāns, Agris

Publication type:

Article

Structural nonrigidity of nucleic acid bases. Post-Hartree-Fock ab initio study.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 1116, doi. 10.1002/1097-461X(2000)80:4/5<1116::AID-QUA61>3.0.CO;2-O

By:

Shishkin, Oleg V.;
Gorb, Leonid;
Hobza, Pavel;
Leszczynski, Jerzy

Publication type:

Article

Efficient electron propagator algorithms for shakeup final states: Anthracene and acridine.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 836, doi. 10.1002/1097-461X(2000)80:4/5<836::AID-QUA32>3.0.CO;2-O

By:

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

Publication type:

Article

Femtosecond wavepacket dynamics on strongly coupled potential energy surfaces.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 942, doi. 10.1002/1097-461X(2000)80:4/5<942::AID-QUA43>3.0.CO;2-K

By:

Köppel, H.;
Döscher, M.;
Mahapatra, S.

Publication type:

Article

Theoretical study of interaction of small clusters of IrPt with H2.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 657, doi. 10.1002/1097-461X(2000)80:4/5<657::AID-QUA14>3.0.CO;2-F

By:

de la Portilla, C.;
Cruz, A.;
Luna‐García, H.;
Poulain, E.;
Bertin, V.;
Castillo, S.

Publication type:

Article

Solvent effects on the electronic absorption spectrum and evaluation of nonlinear optical (NLO) properties of [Co2{μ-η2-(C6H5)CC(C6H4NO2)}(CO)6].

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 1055, doi. 10.1002/1097-461X(2000)80:4/5<1055::AID-QUA54>3.0.CO;2-6

By:

Martin, Graça M. B.;
Vargas, Maria Domingues;
da Cunha, Carlos Jorge;
Da Motta Neto, Joaquim Delphino

Publication type:

Article

Critical behavior of electron impact ionization of atoms.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 575, doi. 10.1002/1097-461X(2000)80:4/5<575::AID-QUA6>3.0.CO;2-F

By:

Ladadwa, Imad;
Kais, Sabre

Publication type:

Article

Channel interaction in alkali-halide photodissociation: Interferometric lineshapes and dynamic switching.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 958, doi. 10.1002/1097-461X(2000)80:4/5<958::AID-QUA45>3.0.CO;2-5

By:

Sadeghpour, H. R.

Publication type:

Article

Efficient parallel algorithms for molecular dynamics simulations using variable charge transfer electrostatic potentials.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 733, doi. 10.1002/1097-461X(2000)80:4/5<733::AID-QUA23>3.0.CO;2-Q

By:

Keffer, D. J.;
Mintmire, J. W.

Publication type:

Article

Relative measure of geometrical entanglement to study folding-unfolding transitions. Application to analysis of molecular dynamics trajectories of proteins in vacuo.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 848, doi. 10.1002/1097-461X(2000)80:4/5<848::AID-QUA34>3.0.CO;2-D

By:

Arteca, Gustavo A.;
Tapia, O.

Publication type:

Article

Quantum mechanical theory of electronic photon-stimulated field emission by transfer matrices and Green's functions.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 816, doi. 10.1002/1097-461X(2000)80:4/5<816::AID-QUA29>3.0.CO;2-A

By:

Mayer, Alexandre;
Hagmann, Mark J.;
Vigneron, Jean‐Pol

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 508, doi. 10.1002/1097-461X(2000)80:4/5<508::AID-QUA2>3.0.CO;2-P
Publication type:: Article

Ab initio studies of Ge addimers on the Si(100) surface.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 708, doi. 10.1002/1097-461X(2000)80:4/5<708::AID-QUA20>3.0.CO;2-2

By:

Zhang, Q.‐M.;
Cai, Huimin;
Zhang, Zhenyu

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 1107, doi. 10.1002/1097-461X(2000)80:4/5<1107::AID-QUA60>3.0.CO;2-T

By:

Gross, Kevin C.;
Seybold, Paul G.

Publication type:

Article

Electron propagator calculations on uracil and adenine ionization energies.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 831, doi. 10.1002/1097-461X(2000)80:4/5<831::AID-QUA31>3.0.CO;2-W

By:

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

Publication type:

Article

Numerical solution of the time-dependent Schrödinger equation for continuum states.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 934, doi. 10.1002/1097-461X(2000)80:4/5<934::AID-QUA42>3.0.CO;2-O

By:

Ritchie, Burke;
Weatherford, Charles A.

Publication type:

Article

Theoretical studies on magnetic behavior in clusters by the genetic algorithms.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 646, doi. 10.1002/1097-461X(2000)80:4/5<646::AID-QUA13>3.0.CO;2-M

By:

Oda, Akifumi;
Nagao, Hidemi;
Kitagawa, Yasutaka;
Shigeta, Yasuteru;
Yamaguchi, Kizashi

Publication type:

Article

Application of the density matrix method to spectroscopy and dynamics of photosynthetic reaction centers.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 1043, doi. 10.1002/1097-461X(2000)80:4/5<1043::AID-QUA53>3.0.CO;2-E

By:

Hayashi, M.;
Yang, T.‐S.;
Chang, C. H.;
Liang, K. K.;
Chang, R.‐L.;
Lin, S. H.

Publication type:

Article

Truncated version of the reduced multireference coupled-cluster method with perturbation selection of higher than pair clusters.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 743, doi. 10.1002/1097-461X(2000)80:4/5<743::AID-QUA24>3.0.CO;2-K

By:

Li, Xiangzhu;
Paldus, Josef

Publication type:

Article

Computational aspects of polymer band structure calculations by the Fourier space restricted Hartree-Fock method.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 856, doi. 10.1002/1097-461X(2000)80:4/5<856::AID-QUA35>3.0.CO;2-9

By:

Fripiat, Joseph G.;
Flamant, Isabelle;
Harris, Frank E.;
Delhalle, Joseph

Publication type:

Article

Pseudoprecession of triatomic systems by electron nuclear dynamics theory.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 966, doi. 10.1002/1097-461X(2000)80:4/5<966::AID-QUA46>3.0.CO;2-1

By:

Hagelberg, F.

Publication type:

Article

Density functional and post-Hartree-Fock studies on effective exchange interaction of d-π- d conjugated systems involving m-phenylene-type bridge.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 681, doi. 10.1002/1097-461X(2000)80:4/5<681::AID-QUA17>3.0.CO;2-3

By:

Takano, Y.;
Onishi, T.;
Kitagawa, Y.;
Soda, T.;
Yoshioka, Y.;
Yamaguchi, K.

Publication type:

Article

Quantum mechanical investigation of the tautomerism in the azo dye Sudan III.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 1076, doi. 10.1002/1097-461X(2000)80:4/5<1076::AID-QUA57>3.0.CO;2-R

By:

Dos Santos, Hélio F.;
De Oliveira, Luiz F. C.;
Dantas, Sócrates O.;
Santos, Paulo S.;
De Almeida, Wagner B.

Publication type:

Article

Excited states of molecules from Green's function perturbation techniques.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 807, doi. 10.1002/1097-461X(2000)80:4/5<807::AID-QUA28>3.0.CO;2-F

By:

Rohlfing, Michael

Publication type:

Article

Molecular dynamics simulation of an aqueous aluminium(III) chloride solution with three-body interactions.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 892, doi. 10.1002/1097-461X(2000)80:4/5<892::AID-QUA39>3.0.CO;2-Q

By:

Lauenstein, Albert;
Hermansson, Kersti;
Lindgren, Jan;
Probst, Michael;
Bopp, Philippe A.

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 507, doi. 10.1002/1097-461X(2000)80:4/5<507::AID-QUA1>3.0.CO;2-V

By:

Öhrn, N. Y.;
Sabin, J. R.

Publication type:

Article

Properties of isomers of the cluster Ni8 from density functional studies.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 567, doi. 10.1002/1097-461X(2000)80:4/5<567::AID-QUA5>3.0.CO;2-D

By:

Krüger, Sven;
Seemüller, Thomas J.;
Wörndle, Alexander;
Rösch, Notker

Publication type:

Article

Density functional theory approach to thiols and disulfides on gold: Au(111) surface and clusters.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 598, doi. 10.1002/1097-461X(2000)80:4/5<598::AID-QUA9>3.0.CO;2-W

By:

Andreoni, Wanda;
Curioni, Alessandro;
Grönbeck, Henrik

Publication type:

Article

All-electron LCGTO calculations for uranium dioxide.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 824, doi. 10.1002/1097-461X(2000)80:4/5<824::AID-QUA30>3.0.CO;2-Z

By:

Boettger, J. C.;
Ray, A. K.

Publication type:

Article

Bound and quasi-bound states of the LiFH van der Waals molecule.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 916, doi. 10.1002/1097-461X(2000)80:4/5<916::AID-QUA41>3.0.CO;2-V

By:

Burcl, R.;
Piecuch, P.;
Špirko, V.;
Bludský, O.

Publication type:

Article

Metastable states of ruthenium (II) nitrosyl complexes and comparison with [Fe(CN)5NO]2−.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 636, doi. 10.1002/1097-461X(2000)80:4/5<636::AID-QUA12>3.0.CO;2-S

By:

Gorelsky, Sergey I.;
Lever, A. B. P.

Publication type:

Article