Works matching IS 00207608 AND DT 2000 AND VI 78 AND IP 4

Results: 11

Method for performing LCAO band structure calculations in crystalline solids: Application to rubidium.

Published in:

International Journal of Quantum Chemistry, 2000, v. 78, n. 4, p. 212, doi. 10.1002/(SICI)1097-461X(2000)78:4<212::AID-QUA3>3.0.CO;2-2

By:

Obermayr, Werner

Publication type:

Article

Quantum chemical study on enantioselective reduction of aromatic ketones catalyzed by chiral cyclic sulfur-containing oxazaborolidines. Part 2. Structures of catalyst-borane-ketone adducts.

Published in:

International Journal of Quantum Chemistry, 2000, v. 78, n. 4, p. 252, doi. 10.1002/(SICI)1097-461X(2000)78:4<252::AID-QUA7>3.0.CO;2-N

By:

Li, Ming;
Xie, Rugang;
Tian, Shuanghe;
Tian, Anmin

Publication type:

Article

On the planar periodic table.

Published in:

International Journal of Quantum Chemistry, 2000, v. 78, n. 4, p. 206, doi. 10.1002/(SICI)1097-461X(2000)78:4<206::AID-QUA2>3.0.CO;2-V

By:

Négadi, Tidjani

Publication type:

Article

Quantum chemical study on enantioselective reduction of aromatic ketones catalyzed by chiral cyclic sulfur-containing oxazaborolidines. Part 1. Structures and properties of catalysts.

Published in:

International Journal of Quantum Chemistry, 2000, v. 78, n. 4, p. 245, doi. 10.1002/(SICI)1097-461X(2000)78:4<245::AID-QUA6>3.0.CO;2-I

By:

Li, Ming;
Xie, Rugang;
Hu, Changwei;
Wang, Xin;
Tian, Anmin

Publication type:

Article

Michael Charles Zerner.

Published in:

International Journal of Quantum Chemistry, 2000, v. 78, n. 4, p. 205, doi. 10.1002/(SICI)1097-461X(2000)78:4<205::AID-QUA1>3.0.CO;2-0

By:

Öhrn, Yngve;
Sabin, John R.

Publication type:

Article

Evaluation of molecular moments by three methods.

Published in:

International Journal of Quantum Chemistry, 2000, v. 78, n. 4, p. 237, doi. 10.1002/(SICI)1097-461X(2000)78:4<237::AID-QUA5>3.0.CO;2-G

By:

Wu, Yue;
Zhao, Hong Gang;
Liu, Xiaoping;
Li, Jiping;
Yang, Kaihai;
He, Hong Bin

Publication type:

Article

Theoretical studies on opioid receptors and ligands. I. Molecular modeling and QSAR studies on the interaction mechanism of fentanyl analogs binding to μ-opioid receptor.

Published in:

International Journal of Quantum Chemistry, 2000, v. 78, n. 4, p. 285, doi. 10.1002/(SICI)1097-461X(2000)78:4<285::AID-QUA11>3.0.CO;2-I

By:

Jiang, Hua Liang;
Huang, Xiao Qin;
Rong, Suo Bao;
Luo, Xiao Min;
Chen, Jian Zhong;
Tang, Yun;
Chen, Kai Xian;
Zhu, You Cheng;
Jin, Wen Qiao;
Chi, Zhi Qiang;
Ji, Ru Yun;
Cao, Yang

Publication type:

Article

A potential energy surface for the electronic ground state of CO<sub>2</sub>.

Published in:

International Journal of Quantum Chemistry, 2000, v. 78, n. 4, p. 269, doi. 10.1002/(SICI)1097-461X(2000)78:4<269::AID-QUA9>3.0.CO;2-W

By:

Lu, Yuhui;
Xie, Daiqian;
Yan, Guosen

Publication type:

Article

Enhanced second-order treatment of electron pair correlation.

Published in:

International Journal of Quantum Chemistry, 2000, v. 78, n. 4, p. 226, doi. 10.1002/(SICI)1097-461X(2000)78:4<226::AID-QUA4>3.0.CO;2-N

By:

Dykstra, Clifford E.;
Davidson, Ernest R.

Publication type:

Article

Ab initio study of ice catalyzation of HOCl + HCl reaction.

Published in:

International Journal of Quantum Chemistry, 2000, v. 78, n. 4, p. 281, doi. 10.1002/(SICI)1097-461X(2000)78:4<281::AID-QUA10>3.0.CO;2-P

By:

Zhou, Yu‐Fang;
Liu, Cheng‐Bu

Publication type:

Article

Quantum chemical study on enantioselective reduction of aromatic ketones catalyzed by chiral cyclic sulfur-containing oxazaborolidines. Part 3. Structures of catalyst-alkoxyborane adducts.

Published in:

International Journal of Quantum Chemistry, 2000, v. 78, n. 4, p. 261, doi. 10.1002/(SICI)1097-461X(2000)78:4<261::AID-QUA8>3.0.CO;2-M

By:

Li, Ming;
Xie, Rugang;
Hu, Xairong;
Tian, Anmin

Publication type:

Article