Works matching IS 00207608 AND DT 1997 AND VI 61 AND IP 4

Results: 16

Density functional theory and pseudopotentials: A panacea for calculating properties of materials.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 4, p. 603, doi. 10.1002/(SICI)1097-461X(1997)61:4<603::AID-QUA1>3.0.CO;2-#

By:

Cohen, Marvin L.

Publication type:

Article

Density functional investigation of the mechanism of the selective catalytic reduction of NO by NH3 over vanadium oxide model clusters.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 4, p. 683, doi. 10.1002/(SICI)1097-461X(1997)61:4<683::AID-QUA10>3.0.CO;2-7

By:

Gilardoni, F.;
Weber, J.;
Baiker, A.

Publication type:

Article

Benchmark comparison of gradient-dependent and local density calculations for bulk silicon and aluminum.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 4, p. 641, doi. 10.1002/(SICI)1097-461X(1997)61:4<641::AID-QUA5>3.0.CO;2-W

By:

Trickey, S. B.

Publication type:

Article

Simulation of tungsten tip-Al(100) surface electronic structure through LCAO-LSD calculations.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 4, p. 711, doi. 10.1002/(SICI)1097-461X(1997)61:4<711::AID-QUA14>3.0.CO;2-8

By:

Lamare, L.;
Michel-Calendini, F.

Publication type:

Article

Density functional study on the activation of methane over Pd2, PdO, and Pd2O clusters.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 4, p. 673, doi. 10.1002/(SICI)1097-461X(1997)61:4<673::AID-QUA9>3.0.CO;2-T

By:

Broclawik, Ewa;
Yamauchi, Ryo;
Endou, Akira;
Kubo, Momoji;
Miyamoto, Akira

Publication type:

Article

LDA electronic structure calculations on Au13 cluster.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 4, p. 635, doi. 10.1002/(SICI)1097-461X(1997)61:4<635::AID-QUA4>3.0.CO;2-X

By:

Lamare, L.;
Michel-Calendini, F.

Publication type:

Article

Local density functional calculations of the electronic structures of the intermetallic systems U2Fe2Sn and UFe2Ge2.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 4, p. 705, doi. 10.1002/(SICI)1097-461X(1997)61:4<705::AID-QUA13>3.0.CO;2-4

By:

Matar, S. F.;
Eyert, V.;
Chevalier, B.;
Etourneau, J.

Publication type:

Article

Solvent effects computed with the Gaussian density functional method.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 4, p. 665, doi. 10.1002/(SICI)1097-461X(1997)61:4<665::AID-QUA8>3.0.CO;2-U

By:

Mineva, T.;
Russo, N.

Publication type:

Article

Neutral atoms in ionic lattices: Study of KCl:Ag0.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 4, p. 627, doi. 10.1002/(SICI)1097-461X(1997)61:4<627::AID-QUA3>3.0.CO;2-Y

By:

Cabria, I.;
Barriuso, M. T.;
Aramburu, J. A.;
Moreno, M.

Publication type:

Article

Nonlinear response of aluminum surface to electric field.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 4, p. 699, doi. 10.1002/(SICI)1097-461X(1997)61:4<699::AID-QUA12>3.0.CO;2-1

By:

Kiejna, A.

Publication type:

Article

Impurity levels and nonlinear optical properties of doped BaTiO3 from extended cluster LDA calculations.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 4, p. 657, doi. 10.1002/(SICI)1097-461X(1997)61:4<657::AID-QUA7>3.0.CO;2-V

By:

Actis, M.;
Michel-Calendini, F.

Publication type:

Article

Density-functional methods for the study of the ground-state vibrations of the guanidinium ion.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 4, p. 725, doi. 10.1002/(SICI)1097-461X(1997)61:4<725::AID-QUA16>3.0.CO;2-4

By:

Magalhães, A. L.;
Gomes, J. A. N. F.

Publication type:

Article

Ionic vibrational breathing mode of metallic clusters.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 4, p. 613, doi. 10.1002/(SICI)1097-461X(1997)61:4<613::AID-QUA2>3.0.CO;2-Z

By:

Aguilar, J. G.;
Mañanes, A.;
Duque, F.;
López, M. J.;
Iñiguez, M. P.;
Alonso, J. A.

Publication type:

Article

Comparative study of DFT (LSD-CGA) and RHF molecular structures of quinoid and aromatic model systems for head-to-tail electroactive polymers.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 4, p. 689, doi. 10.1002/(SICI)1097-461X(1997)61:4<689::AID-QUA11>3.0.CO;2-1

By:

Grand, A.;
Jolibois, F.;
Denis, J. P.;
Delhalle, J.

Publication type:

Article

All-electron calculations with plane waves in solid lithium hydride.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 4, p. 647, doi. 10.1002/(SICI)1097-461X(1997)61:4<647::AID-QUA6>3.0.CO;2-W

By:

Bellaiche, L.;
Kunc, K.

Publication type:

Article

Ab initio study of epitaxial growth on stepped Si(100) surface.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 4, p. 719, doi. 10.1002/(SICI)1097-461X(1997)61:4<719::AID-QUA15>3.0.CO;2-0

By:

Milman, V.

Publication type:

Article

Works matching IS 00207608 AND DT 1997 AND VI 61 AND IP 4

Density functional theory and pseudopotentials: A panacea for calculating properties of materials.

Density functional investigation of the mechanism of the selective catalytic reduction of NO by NH<sub>3</sub> over vanadium oxide model clusters.

Benchmark comparison of gradient-dependent and local density calculations for bulk silicon and aluminum.

Simulation of tungsten tip-Al(100) surface electronic structure through LCAO-LSD calculations.

Density functional study on the activation of methane over Pd<sub>2</sub>, PdO, and Pd<sub>2</sub>O clusters.

LDA electronic structure calculations on Au<sub>13</sub> cluster.

Local density functional calculations of the electronic structures of the intermetallic systems U<sub>2</sub>Fe<sub>2</sub>Sn and UFe<sub>2</sub>Ge<sub>2</sub>.

Solvent effects computed with the Gaussian density functional method.

Neutral atoms in ionic lattices: Study of KCl:Ag<sup>0</sup>.

Nonlinear response of aluminum surface to electric field.

Impurity levels and nonlinear optical properties of doped BaTiO<sub>3</sub> from extended cluster LDA calculations.

Density-functional methods for the study of the ground-state vibrations of the guanidinium ion.

Ionic vibrational breathing mode of metallic clusters.

Comparative study of DFT (LSD-CGA) and RHF molecular structures of quinoid and aromatic model systems for head-to-tail electroactive polymers.

All-electron calculations with plane waves in solid lithium hydride.

Ab initio study of epitaxial growth on stepped Si(100) surface.