Works matching IS 00207608 AND DT 2010 AND VI 110 AND IP 14

Results: 12

Theoretical infrared line shapes of H-bonds within the strong anharmonic coupling theory and Fermi resonances effects.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 14, p. 2583, doi. 10.1002/qua.22395

By:

Issaoui, Noureddine;
Rekik, Najeh;
Oujia, Brahim;
Wójcik, Marek J.

Publication type:

Article

Orbital invariance issue in multireference methods.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 14, p. 2603, doi. 10.1002/qua.22401

By:

Kong, Liguo

Publication type:

Article

Fully relativistic calculations of ThF4.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 14, p. 2697, doi. 10.1002/qua.22406

By:

Ryzhkov, M. V.;
Teterin, A. Yu.;
Teterin, Yu. A.

Publication type:

Article

Theoretical studies of some sulphonamides as corrosion inhibitors for mild steel in acidic medium.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 14, p. 2614, doi. 10.1002/qua.22430

By:

Ebenso, Eno E.;
Arslan, Taner;
Kandemi̇rlı, Fatma;
Love, Ian;
Öğretır, Cemi̇l;
Saracoğlu, Murat;
Umoren, Savıour A.

Publication type:

Article

D∞h B2(BS)2-/2- and Td B(BS)4-: Boron sulfide clusters containing BB multiple bonds and B- tetrahedral centers.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 14, p. 2689, doi. 10.1002/qua.22452

By:

Yao, Wen‐Zhi;
Guo, Jin‐Chang;
Lu, Hai‐Gang;
Li, Si‐Dian

Publication type:

Article

[Fe-Fe]-hydrogenase reactivated by residue mutations as bridging carbonyl rearranges: A QM/MM study.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 14, p. 2705, doi. 10.1002/qua.22381

By:

Motiu, Stefan;
Gogonea, Valentin

Publication type:

Article

The proton-coupled proton transfer mechanism, H2O catalysis, and hydrogen tunneling effects in the reaction of HNCH2 with HCOOH in the interstellar medium.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 14, p. 2671, doi. 10.1002/qua.22386

By:

Xu, Sichuan;
Deng, Shengrong;
Ma, Liying;
Shi, Qiang;
Ge, Maofa;
Zhang, Xingkang

Publication type:

Article

Density functional theory study of the oxidative dehydrogenation of propane on the (001) surface of V2O5.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 14, p. 2653, doi. 10.1002/qua.22389

By:

Nguyen, Ngoc Ha;
Tran, Thanh Hue;
Nguyen, Minh Tho;
Le, Minh Cam

Publication type:

Article

Localization in some discontinuously and randomly driven quantum systems.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 14, p. 2637, doi. 10.1002/qua.22390

By:

Ghosh, S.;
Bhattacharyya, S. P.

Publication type:

Article

Assignment on the X, A, B, C, and D states of the C6H5Br+ cation based on high-level calculations.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 14, p. 2683, doi. 10.1002/qua.22391

By:

Li, Wen‐Zuo;
Cheng, Jian‐Bo;
Li, Qing‐Zhong;
Gong, Bao‐An;
Sun, Jia‐Zhong

Publication type:

Article

A DFT study of the complexation behavior of hemispherands toward alkali metal cations.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 14, p. 2645, doi. 10.1002/qua.22505

By:

Shibl, Mohamed F.;
Hameed, Salem A.;
Elroby, Shabaan A.K.

Publication type:

Article

Book review.

Published in:

2010

By:

Scheiner, Steve

Publication type:

Book Review

Works matching IS 00207608 AND DT 2010 AND VI 110 AND IP 14

Theoretical infrared line shapes of H-bonds within the strong anharmonic coupling theory and Fermi resonances effects.

Orbital invariance issue in multireference methods.

Fully relativistic calculations of ThF<sub>4</sub>.

Theoretical studies of some sulphonamides as corrosion inhibitors for mild steel in acidic medium.

D<sub>∞h</sub> B<sub>2</sub>(BS)<sub>2</sub><sup>-/2-</sup> and T<sub>d</sub> B(BS)<sub>4</sub><sup>-</sup>: Boron sulfide clusters containing BB multiple bonds and B<sup>-</sup> tetrahedral centers.

[Fe-Fe]-hydrogenase reactivated by residue mutations as bridging carbonyl rearranges: A QM/MM study.

The proton-coupled proton transfer mechanism, H<sub>2</sub>O catalysis, and hydrogen tunneling effects in the reaction of HNCH<sub>2</sub> with HCOOH in the interstellar medium.

Density functional theory study of the oxidative dehydrogenation of propane on the (001) surface of V<sub>2</sub>O<sub>5</sub>.

Localization in some discontinuously and randomly driven quantum systems.

Assignment on the X, A, B, C, and D states of the C<sub>6</sub>H<sub>5</sub>Br<sup>+</sup> cation based on high-level calculations.

A DFT study of the complexation behavior of hemispherands toward alkali metal cations.

Book review.