Works matching IS 00207608 AND DT 1999 AND VI 75 AND IP 4/5

Results: 60

Quantum chemical study of ground-state merocyanine 540 model compounds.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 741, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<741::AID-QUA40>3.0.CO;2-5

By:

Mach, Pavel;
Urban, Jan;
Leszczynski, Jerzy

Publication type:

Article

Studies of hyperpolarizabilities for para-nitroaniline in the charge-transfer state: Application of a reaction-field response method.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 449, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<449::AID-QUA11>3.0.CO;2-0

By:

Larsson, Per-Erik;
Kristensen, Lars M.;
Mikkelsen, Kurt V.

Publication type:

Article

Density functional study of small molecules and transition-metal carbonyls using revised PBE functionals.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 863, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<863::AID-QUA51>3.0.CO;2-T

By:

Matveev, Alexei;
Staufer, Markus;
Mayer, Markus;
Rösch, Notker

Publication type:

Article

Calculating ESR G tensors of doublet radicals by the semiempirical INDO/S method.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 577, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<577::AID-QUA22>3.0.CO;2-P

By:

Hsiao, Ya-Wen;
Zerner, Michael C.

Publication type:

Article

Interaction of Aluminum(III) with water. An ab initio study.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 659, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<659::AID-QUA33>3.0.CO;2-O

By:

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

Publication type:

Article

Medium effects on the properties of chemical systems: An overview of recent formulations in the polarizable continuum model (PCM).

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 783, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<783::AID-QUA44>3.0.CO;2-G

By:

Tomasi, Jacopo;
Cammi, Roberto;
Mennucci, Benedetta

Publication type:

Article

Simultaneous optimization of GTF exponents and their centers with fully variational treatment of Hartree-Fock molecular orbital calculation.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 497, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<497::AID-QUA15>3.0.CO;2-C

By:

Tachikawa, Masanori;
Taneda, Kento;
Mori, Kazuhide

Publication type:

Article

Structural properties of crystalline uranium from linear combination of Gaussian-type orbitals calculations.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 911, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<911::AID-QUA55>3.0.CO;2-X

By:

Boettger, J. C.;
Jones, M. D.;
Albers, R. C.

Publication type:

Article

Improved algorithms for renormalized electron propagator calculations.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 607, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<607::AID-QUA26>3.0.CO;2-X

By:

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

Publication type:

Article

Theoretical study for the Pt2Au- and PtAu2- ethylene interaction.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 699, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<699::AID-QUA37>3.0.CO;2-0

By:

Cruz, A.;
Del Angel, G.;
Poulain, E.;
Martínez-Magadán, J. M.;
Castro, M.

Publication type:

Article

Si n clusters: Surface energy considerations for large n and all-electron Hartree-Fock calculations for n=45.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 829, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<829::AID-QUA48>3.0.CO;2-F

By:

March, N. H.;
Klein, D. J.;
Ray, A. K.;
Wu, X.

Publication type:

Article

Superconducting currents from molecular theory.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 543, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<543::AID-QUA19>3.0.CO;2-I

By:

Larsson, Sven;
Klimkāns, Agris

Publication type:

Article

Measuring nuclear wave functions by laser Coulomb explosion imaging.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 951, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<951::AID-QUA59>3.0.CO;2-9

By:

Bandrauk, A. D.;
Chelkowski, S.;
Corkum, P. B.

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 335, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<335::AID-QUA2>3.0.CO;2-I
Publication type:: Article

Effective potential for e-argon and e-krypton scattering by DCS minimization at intermediate energies.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 399, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<399::AID-QUA6>3.0.CO;2-P

By:

Paikeday, Joseph M.

Publication type:

Article

Bond length alternation effects on the static electronic polarizability and second hyperpolarizability of polyacetylene chains.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 441, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<441::AID-QUA10>3.0.CO;2-B

By:

Champagne, Benoît;
Perpète, Eric A.

Publication type:

Article

DFT study of the structural and electronic properties of small Ni n ( n=2-4) clusters.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 847, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<847::AID-QUA50>3.0.CO;2-Y

By:

Cisneros, G. Andrés;
Castro, Miguel;
Salahub, Dennis R.

Publication type:

Article

Generalized symmetry-adapted interpolation procedure for finding transition states in internal rotations.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 563, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<563::AID-QUA21>3.0.CO;2-Z

By:

Cardenas-Lailhacar, Cristian;
Zerner, Michael C.

Publication type:

Article

Conversion of edge-to-loop and loop-to-edge technique used to study [π2+π2] and [π2+π4] chemical reactions.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 821, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<821::AID-QUA47>3.0.CO;2-Q

By:

Mishra, Rama K.;
Lee, Shyi-Long

Publication type:

Article

Critical nuclear charges for N-electron atoms.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 533, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<533::AID-QUA18>3.0.CO;2-O

By:

Sergeev, Alexei V.;
Kais, Sabre

Publication type:

Article

Quantum classical correspondence in nonrelativistic electrodynamics.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 655, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<655::AID-QUA32>3.0.CO;2-V

By:

Ritchie, Burke;
Weatherford, Charles A.

Publication type:

Article

Molecular and solid-state tests of density functional approximations: LSD, GGAs, and meta-GGAs.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 889, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<889::AID-QUA54>3.0.CO;2-8

By:

Kurth, Stefan;
Perdew, John P.;
Blaha, Peter

Publication type:

Article

Macroscopic polarization from electronic wave functions.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 599, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<599::AID-QUA25>3.0.CO;2-8

By:

Resta, Raffaele

Publication type:

Article

Photodissociation of NaK: Ab initio spin-orbit interactions of the Na (3 2S) K (4 2P J) manifold.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 693, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<693::AID-QUA36>3.0.CO;2-9

By:

Manaa, M. Riad

Publication type:

Article

Medium effects on the properties of chemical systems: Electric and magnetic response of donor-acceptor systems within the polarizable continuum model.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 767, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<767::AID-QUA43>3.0.CO;2-L

By:

Mennucci, B.;
Cammi, R.;
Tomasi, J.

Publication type:

Article

Correspondence between physical states and solutions to the coupled-cluster equations.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 483, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<483::AID-QUA14>3.0.CO;2-M

By:

Jankowski, K.;
Kowalski, K.;
Grabowski, I.;
Monkhorst, H. J.

Publication type:

Article

Modified Bethe-Bloch stopping power parameters for kapton.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 943, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<943::AID-QUA58>3.0.CO;2-D

By:

Porter, L. E.

Publication type:

Article

Computer generation of coupled-cluster equations.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 593, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<593::AID-QUA24>3.0.CO;2-H

By:

Harris, Frank E.

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 333, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<333::AID-QUA1>3.0.CO;2-R

By:

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

Publication type:

Article

Low-energy single-electron capture cross sections in C6+/C4+-Na(3 s) and N7+/N5+-Na(3 s) collisions: Molecular state approach.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 385, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<385::AID-QUA5>3.0.CO;2-4

By:

Saha, Bidhan C.;
Kumar, Anil

Publication type:

Article

Nonlinear optical response of metal surfaces with adsorbed molecules.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 429, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<429::AID-QUA9>3.0.CO;2-K

By:

Salam, A.;
Micha, D. A.

Publication type:

Article

Theoretical studies on anomalous phases in molecular systems with external field: Possibility of photo-induced superconductivity.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 549, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<549::AID-QUA20>3.0.CO;2-1

By:

Nagao, Hidemi;
Mitani, Masaki;
Nishino, Masamichi;
Shigeta, Yasuteru;
Yoshioka, Yasunori;
Yamaguchi, Kizashi

Publication type:

Article

Half-projected Hartree-Fock calculations for the spectroscopic parameters, frequencies, and intensities of the torsional mode of the lowest lying singlet excited states of hydrogen peroxide.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 631, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<631::AID-QUA29>3.0.CO;2-L

By:

Mukherjee, Prasanta K.;
Senent, M. Luisa;
Smeyers, Yves G.

Publication type:

Article

Determination of off-center displacements in NaBr:F− by nuclear magnetic double resonance.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 961, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<961::AID-QUA60>3.0.CO;2-W

By:

Manmoto, Yoshinori;
Tei, Minaru;
Nogami, Junichi;
Furuyama, Masakuni

Publication type:

Article

Ground-state properties of MH, MCl, and M2 (M=Cu, Ag, and Au) calculated by a scalar relativistic density functional theory.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 757, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<757::AID-QUA42>3.0.CO;2-R

By:

Suzumura, Toshihisa;
Nakajima, Takahito;
Hirao, Kimihiko

Publication type:

Article

General anharmonic local mode approach to molecular vibrations.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 465, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<465::AID-QUA13>3.0.CO;2-T

By:

Lemus, R.;
Frank, A.

Publication type:

Article

Correlation energy contributions from low-lying states to density functionals based on an electron gas with a gap.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 885, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<885::AID-QUA53>3.0.CO;2-F

By:

Gutle, Claudine;
Savin, Andreas;
Krieger, Joseph B.;
Chen, Jiqiang

Publication type:

Article

Theoretical studies of heterogeneous reaction mechanisms relevant for stratospheric ozone depletion.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 683, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<683::AID-QUA35>3.0.CO;2-F

By:

Bianco, Roberto;
Hynes, James T.

Publication type:

Article

Visualization of two-body electron densities and wave functions of magnetic molecules.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 645, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<645::AID-QUA31>3.0.CO;2-0

By:

Yamaki, D.;
Kitagawa, Y.;
Nagao, H.;
Nakano, M.;
Yoshioka, Y.;
Yamaguchi, K.

Publication type:

Article

Characterization of Fermi resonances in adsorbate vibrational spectra using cluster calculations: Methoxy adsorption on Al(111) and Cu(111).

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 815, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<815::AID-QUA46>3.0.CO;2-S

By:

Head, John D.;
Shi, Yu

Publication type:

Article

Influence of quantum energy flow and localization on molecular isomerization in gas and condensed phases.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 523, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<523::AID-QUA17>3.0.CO;2-U

By:

Leitner, David M.

Publication type:

Article

Ab initio study of energy parameters in DO3 phase of Fe-Al alloy.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 927, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<927::AID-QUA57>3.0.CO;2-I

By:

Dorfman, Simon;
Liubich, Vlad;
Fuks, David

Publication type:

Article

Electron nuclear dynamics studies of H3 and H.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 367, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<367::AID-QUA4>3.0.CO;2-3

By:

Hagelberg, F.

Publication type:

Article

Anomalous failure of configuration interaction-Singles (CIS) method in the computation of the electronic states of N, N′-bis(4′-aminophenyl)-1,4-quinonenediimine.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 623, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<623::AID-QUA28>3.0.CO;2-P

By:

Sein, Lawrence T.;
Wei, Yen;
Duong, Thanh;
Kemmerer, Mark D.;
Jansen, Susan A.

Publication type:

Article

Theoretical study of the n-heptane-HZSM-5 ring structure model interaction.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 725, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<725::AID-QUA39>3.0.CO;2-I

By:

Martínez-Magadán, J. M.;
Cuán, A.;
Castro, M.

Publication type:

Article

Single-photon and multiphoton processes causing resonance in the transmission of electrons by a single potential barrier in a radiation field.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 417, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<417::AID-QUA8>3.0.CO;2-U

By:

Hagmann, Mark J.

Publication type:

Article

Self-consistent-field calculations of molecular magnetic properties using gauge-invariant atomic orbitals.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 637, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<637::AID-QUA30>3.0.CO;2-4

By:

Kiribayashi, Shinji;
Kobayashi, Takao;
Nakano, Masayoshi;
Yamaguchi, Kizashi

Publication type:

Article

Aurora borealis: Stochastic cellular automata simulations of the excited-state dynamics of oxygen atoms.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 751, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<751::AID-QUA41>3.0.CO;2-#

By:

Seybold, Paul G.;
Kier, Lemont B.;
Cheng, Chao-Kun

Publication type:

Article

Structural effects on the low cubic hyperpolarizability of C60: A scaling of conjugation in three-dimensional curvature of π-conjugation systems.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 457, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<457::AID-QUA12>3.0.CO;2-X

By:

Lin, Ying-Ting;
Lee, Shyi-Long

Publication type:

Article

Density functional theory without the Born-Oppenheimer approximation. II. Green function techniques.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 875, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<875::AID-QUA52>3.0.CO;2-L

By:

Shigeta, Y.;
Nagao, H.;
Nishikawa, K.;
Yamaguchi, K.

Publication type:

Article