Works matching IS 00207608 AND DT 1997 AND VI 61 AND IP 5

Results: 12

Symmetric group approach to relativistic CI. IV. Representations of one-electron spin operators and their products in a symmetric group-adapted basis of N-electron spin functions.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 5, p. 747, doi. 10.1002/(SICI)1097-461X(1997)61:5<747::AID-QUA2>3.0.CO;2-W

By:

Flocke, N.

Publication type:

Article

Peptide models. XIV. Ab initio study on the role of side-chain backbone interaction stabilizing the building unit of right- and left-handed helices in peptides and proteins.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 5, p. 797, doi. 10.1002/(SICI)1097-461X(1997)61:5<797::AID-QUA6>3.0.CO;2-R

By:

Perczel, András;
Farkas, Ödön;
Marcoccia, John F.;
Csizmadia, Imre G.

Publication type:

Article

Conductivity in polyacetylene. IV. Ab initio calculations for a two-site model for electron transfer between allyl anion and allyl.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 5, p. 847, doi. 10.1002/(SICI)1097-461X(1997)61:5<847::AID-QUA10>3.0.CO;2-0

By:

Rodriguez-Monge, Lucia;
Larsson, Sven

Publication type:

Article

Overlapping shells model applied to diamondlike crystals.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 5, p. 741, doi. 10.1002/(SICI)1097-461X(1997)61:5<741::AID-QUA1>3.0.CO;2-W

By:

Koleżyński, Andrzej;
Ptak, Wiesław S.;
Tkacz-Śmiech, Katarzyna

Publication type:

Article

A new iterative method for solving the time-independent Schrödinger equation based on the generalized Bloch equation. I. Boson systems: The quartic anharmonic oscillator.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 5, p. 777, doi. 10.1002/(SICI)1097-461X(1997)61:5<777::AID-QUA5>3.0.CO;2-T

By:

Meiβner, Holger;
Steinborn, E. Otto

Publication type:

Article

Density-gradient analysis for density functional theory: Application to atoms.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 5, p. 835, doi. 10.1002/(SICI)1097-461X(1997)61:5<835::AID-QUA9>3.0.CO;2-X

By:

Zupan, Aleš;
Perdew, John P.;
Burke, Kieron;
Causà, Mauro

Publication type:

Article

Completeness criteria for explicitly correlated Gaussian geminal bases of axial symmetry.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 5, p. 769, doi. 10.1002/(SICI)1097-461X(1997)61:5<769::AID-QUA4>3.0.CO;2-U

By:

Jeziorski, Bogumił;
Bukowski, Robert;
Szalewicz, Krzysztof

Publication type:

Article

Cloppa RPA-AM1 analysis of the anisotropy of NMR 1J(XY) coupling tensors in Me3XY compounds (X = 13C, 29Si, 119Sn, 207Pb; Y = 19F, 35Cl).

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 5, p. 823, doi. 10.1002/(SICI)1097-461X(1997)61:5<823::AID-QUA8>3.0.CO;2-Y

By:

González, J. A.;
Aucar, G. A.;
de Azúa, M. C. Ruiz;
Contreras, R. H.

Publication type:

Article

Theoretical investigation of the rates of electron transfer processes Q−I + QII → QI + Q−II and Q−I + Q−II → QI + Q2−II in photosynthesis

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 5, p. 865, doi. 10.1002/(SICI)1097-461X(1997)61:5<865::AID-QUA12>3.0.CO;2-2

By:

Datta, Sambhu N.;
Mallik, Buddhadeb

Publication type:

Article

A Fourier-Bessel expansion for solving radial Schrödinger equation in two dimensions.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 5, p. 759, doi. 10.1002/(SICI)1097-461X(1997)61:5<759::AID-QUA3>3.0.CO;2-V

By:

Taşeli, H.;
Zafer, A.

Publication type:

Article

Theoretical studies on the structures and electronic spectra of C70CH2.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 5, p. 815, doi. 10.1002/(SICI)1097-461X(1997)61:5<815::AID-QUA7>3.0.CO;2-Z

By:

Teng, Qiwen;
Zhao, Xuezhuang;
Cai, Zun-Sheng;
Tang, Au Chin

Publication type:

Article

The effect of an electric field on the vibrational frequency of CN.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 5, p. 859, doi. 10.1002/(SICI)1097-461X(1997)61:5<859::AID-QUA11>3.0.CO;2-Z

By:

Bauschlicher, Charles W.

Publication type:

Article

Works matching IS 00207608 AND DT 1997 AND VI 61 AND IP 5

Symmetric group approach to relativistic CI. IV. Representations of one-electron spin operators and their products in a symmetric group-adapted basis of N-electron spin functions.

Peptide models. XIV. Ab initio study on the role of side-chain backbone interaction stabilizing the building unit of right- and left-handed helices in peptides and proteins.

Conductivity in polyacetylene. IV. Ab initio calculations for a two-site model for electron transfer between allyl anion and allyl.

Overlapping shells model applied to diamondlike crystals.

A new iterative method for solving the time-independent Schrödinger equation based on the generalized Bloch equation. I. Boson systems: The quartic anharmonic oscillator.

Density-gradient analysis for density functional theory: Application to atoms.

Completeness criteria for explicitly correlated Gaussian geminal bases of axial symmetry.

Cloppa RPA-AM1 analysis of the anisotropy of NMR <sup>1</sup>J(XY) coupling tensors in Me<sub>3</sub>XY compounds (X = <sup>13</sup>C, <sup>29</sup>Si, <sup>119</sup>Sn, <sup>207</sup>Pb; Y = <sup>19</sup>F, <sup>35</sup>Cl).

Theoretical investigation of the rates of electron transfer processes Q<sup>−</sup><sub>I</sub> + Q<sub>II</sub> → Q<sub>I</sub> + Q<sup>−</sup><sub>II</sub> and Q<sup>−</sup><sub>I</sub> + Q<sup>−</sup><sub>II</sub> → Q<sub>I</sub> + Q<sup>2−</sup><sub>II</sub> in photosynthesis

A Fourier-Bessel expansion for solving radial Schrödinger equation in two dimensions.

Theoretical studies on the structures and electronic spectra of C<sub>70</sub>CH<sub>2</sub>.

The effect of an electric field on the vibrational frequency of CN.