Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 12

Results: 13

Structures, magnetic properties, and electronic counting rule of metals-encapsulated cage-like M2 Si18 (M = Ti-Zn) clusters.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 12, p. 2525, doi. 10.1002/qua.23245

By:

Ji, Weixiao;
Luo, Chenglin

Publication type:

Article

Exploring sequential quantum adiabatic switching across supersymmetric partners for finding the eigenstates of a system.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 12, p. 2463, doi. 10.1002/qua.23267

By:

Kar, Susmita;
Bhattacharyya, S. P.

Publication type:

Article

Dynamic changing features of the molecular face for interaction of a rare gas atom with a hydrogen molecule.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 12, p. 2515, doi. 10.1002/qua.23249

By:

Ding, Yan‐Li;
Li, En‐Bo;
Gong, Li‐Dong

Publication type:

Article

Theoretical study of methoxy group influence in the gas-phase elimination kinetics of methoxyalkyl chlorides.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 12, p. 2504, doi. 10.1002/qua.23244

By:

Brea, Oriana;
Loroño, Marcos;
Marquez, Edgar;
Mora, Jose R.;
Cordova, Tania;
Chuchani, Gabriel

Publication type:

Article

π-Electron currents in larger fully aromatic benzenoids.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 12, p. 2456, doi. 10.1002/qua.23266

By:

Randić, Milan;
Vukičević, Damir;
Novič, Marjana;
Plavšić, Dejan

Publication type:

Article

Novel physically adapted STO##-3G basis sets. Efficiency for prediction of second-order electric and magnetic properties of aromatic hydrocarbons.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 12, p. 2444, doi. 10.1002/qua.23256

By:

Voronkov, E.;
Rossikhin, V.;
Okovytyy, S.;
Shatckih, A.;
Bolshakov, V.;
Leszczynski, J.

Publication type:

Article

The adsorption of CO2, H2CO3, HCO3− and CO32− on Cu2O (111) surface: First-principles study.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 12, p. 2532, doi. 10.1002/qua.23250

By:

Wu, Huanwen;
Zhang, Ning;
Cao, Zhiji;
Wang, Hongming;
Hong, Sanguo

Publication type:

Article

Exact solution of the modified Pöschl-Teller potential in the tridiagonal representation.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 12, p. 2482, doi. 10.1002/qua.23276

By:

Huang‐Fu, Guo‐Qing;
Zhang, Min‐Cang

Publication type:

Article

Vibrational mode analysis for the multichannel reaction of CH3Cl + OH.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 12, p. 2450, doi. 10.1002/qua.23265

By:

Shojaie, Fahimeh;
Dehestani, Maryam

Publication type:

Article

Theoretical investigation on identical anionic halide-exchange SN2 reaction processes on N-haloammonium cation NH3X+ (X = F, Cl, Br, and I).

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 12, p. 2475, doi. 10.1002/qua.23268

By:

Xiong, Yan;
Zhang, Shuting;
Ling, Xuege;
Zhang, Xu;
Wang, Jinyue

Publication type:

Article

The effect of the functional, basis set, and solvent in the simulation of the geometry and spectroscopic properties of VIVO2+ complexes. chemical and biological applications.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 12, p. 2486, doi. 10.1002/qua.23237

By:

Micera, Giovanni;
Garribba, Eugenio

Publication type:

Article

Theoretical prediction on HAlS+ and HSAl+ cations using multiconfiguration second-order perturbation theory.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 12, p. 2499, doi. 10.1002/qua.23242

By:

Li, Wen‐Zuo;
Pei, Yu‐Wei;
Geng, F.‐F.;
Cheng, Jian‐Bo;
Li, Qing‐Zhong;
Gong, Bao‐An

Publication type:

Article

On the time-dependent solutions of the Schrödinger's equation. II. The one-mode field perturbed harmonic oscillator.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 12, p. 2441, doi. 10.1002/qua.23253

By:

Palma, A.;
Villa, M.;
Sandoval, L.

Publication type:

Article

Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 12

Structures, magnetic properties, and electronic counting rule of metals-encapsulated cage-like M<sub>2</sub> Si<sub>18</sub> (M = Ti-Zn) clusters.

Exploring sequential quantum adiabatic switching across supersymmetric partners for finding the eigenstates of a system.

Dynamic changing features of the molecular face for interaction of a rare gas atom with a hydrogen molecule.

Theoretical study of methoxy group influence in the gas-phase elimination kinetics of methoxyalkyl chlorides.

π-Electron currents in larger fully aromatic benzenoids.

Novel physically adapted STO<sup>##</sup>-3G basis sets. Efficiency for prediction of second-order electric and magnetic properties of aromatic hydrocarbons.

The adsorption of CO<sub>2</sub>, H<sub>2</sub>CO<sub>3</sub>, HCO<sub>3</sub><sup>−</sup> and CO<sub>3</sub><sup>2−</sup> on Cu<sub>2</sub>O (111) surface: First-principles study.

Exact solution of the modified Pöschl-Teller potential in the tridiagonal representation.

Vibrational mode analysis for the multichannel reaction of CH<sub>3</sub>Cl + OH.

Theoretical investigation on identical anionic halide-exchange S<sub>N</sub>2 reaction processes on N-haloammonium cation NH<sub>3</sub>X<sup>+</sup> (X = F, Cl, Br, and I).

The effect of the functional, basis set, and solvent in the simulation of the geometry and spectroscopic properties of V<sup>IV</sup>O<sup>2+</sup> complexes. chemical and biological applications.

Theoretical prediction on HAlS<sup>+</sup> and HSAl<sup>+</sup> cations using multiconfiguration second-order perturbation theory.

On the time-dependent solutions of the Schrödinger's equation. II. The one-mode field perturbed harmonic oscillator.