Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 13

Results: 9

DFT studies of cobalt hydride intermediate on cobaloxime-catalyzed H2 evolution pathways.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 13, p. 2541, doi. 10.1002/qua.23246

By:

Jiang, Yan‐Ke;
Liu, Jian‐Hui

Publication type:

Article

Quartic lattice interactions, soliton-like excitations, and electron pairing in one-dimensional anharmonic crystals.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 13, p. 2591, doi. 10.1002/qua.23282

By:

Velarde, M. G.;
Brizhik, L.;
Chetverikov, A. P.;
Cruzeiro, L.;
Ebeling, W.;
Röpke, G.

Publication type:

Article

The IR spectrum of supercritical water: Combined molecular dynamics/quantum mechanics strategy and force field for cluster sampling.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 13, p. 2578, doi. 10.1002/qua.23286

By:

Bordat, P.;
Bégué, D.;
Brown, R.;
Marbeuf, A.;
Cardy, H.;
Baraille, I.

Publication type:

Article

Microsolvation of DMSO: Density functional study on the structure and polaraizabilities.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 13, p. 2599, doi. 10.1002/qua.23289

By:

Venkataramanan, Natarajan Sathiyamoorthy

Publication type:

Article

Coupled-cluster theory for the polarizable continuum model. III. A response theory for molecules in solution.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 13, p. 2547, doi. 10.1002/qua.23271

By:

Cammi, R.

Publication type:

Article

Theoretical insights into the visible near-infrared absorption spectra of Bis(hexafluoroacetylacetonate) copper(II) in pyridine.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 13, p. 2571, doi. 10.1002/qua.23273

By:

de Almeida, K. J.;
Ramalho, T. C.;
Alves, M. C.;
Vahtras, O.

Publication type:

Article

The adiabatic-to-diabatic transformation angle and the berry phase for coupled jahn-teller/renner-teller systems: The F + H2 as a case study.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 13, p. 2561, doi. 10.1002/qua.23272

By:

Das, Anita;
Mukhopadhyay, Debasis;
Adhikari, Satrajit;
Baer, Michael

Publication type:

Article

First-principles simulations of two photon absorption spectra of dynamic structural chromophores in green fluorescent protein.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 13, p. 2607, doi. 10.1002/qua.23236

By:

Zhang, M. ‐Y.;
Wang, J. ‐Y.;
Lin, C. ‐S.;
Cheng, W. ‐D.

Publication type:

Article

Water oxidation on N-Doped TiO2 nanotube arrays.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 13, p. 2585, doi. 10.1002/qua.23269

By:

Xie, Qin;
Meng, Qiang‐Qiang;
Zhuang, Gui‐Lin;
Wang, Jian‐Guo;
Li, Xiao‐Nian

Publication type:

Article

Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 13

DFT studies of cobalt hydride intermediate on cobaloxime-catalyzed H<sub>2</sub> evolution pathways.

Quartic lattice interactions, soliton-like excitations, and electron pairing in one-dimensional anharmonic crystals.

The IR spectrum of supercritical water: Combined molecular dynamics/quantum mechanics strategy and force field for cluster sampling.

Microsolvation of DMSO: Density functional study on the structure and polaraizabilities.

Coupled-cluster theory for the polarizable continuum model. III. A response theory for molecules in solution.

Theoretical insights into the visible near-infrared absorption spectra of Bis(hexafluoroacetylacetonate) copper(II) in pyridine.

The adiabatic-to-diabatic transformation angle and the berry phase for coupled jahn-teller/renner-teller systems: The F + H<sub>2</sub> as a case study.

First-principles simulations of two photon absorption spectra of dynamic structural chromophores in green fluorescent protein.

Water oxidation on N-Doped TiO<sub>2</sub> nanotube arrays.