Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 11

Results: 13

Theoretical studies of ground and excited electronic states in a series of heteroleptic iridium complexes using density functional theory.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 11, p. 2422, doi. 10.1002/qua.23262

By:

Su, Yan;
Kang, Li‐Hua

Publication type:

Article

Critical charges of simple coulomb molecular systems: One-two electron case.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 11, p. 2411, doi. 10.1002/qua.23226

By:

Turbiner, A. V.;
Medel Cobaxin, H.

Publication type:

Article

Competitive interaction between halogen and hydrogen bonds in NH2Br-HOX (X = F, Cl, and Br) complex.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 11, p. 2429, doi. 10.1002/qua.23243

By:

Li, Qingzhong;
Li, Hui;
Gong, Jianhui;
Li, Wenzuo;
Cheng, Jianbo

Publication type:

Article

Theoretical study of low-lying electronic states of the LiRb+ molecular ion: Structure, spectroscopy and transition dipole moments.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 11, p. 2403, doi. 10.1002/qua.23225

By:

Ghanmi, C.;
Farjallah, M.;
Berriche, H.

Publication type:

Article

Receptor binding affinity based comparative QSAR study of testosterone derivatives.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 11, p. 2371, doi. 10.1002/qua.23229

By:

Khan, Ahmad Khalid Raza;
Khan, Suhail Ahmad;
Mishra, Sunil;
Khan, Tajuddin;
Ansari, Mohiuddin;
Khan, Badshah Hasan

Publication type:

Article

Wavelet transform of quantum chemical states.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 11, p. 2343, doi. 10.1002/qua.22618

By:

Song, Jun;
Fan, Hong‐Yi;
Yuan, Hong‐Chun

Publication type:

Article

Real wave packet and flux analysis studies of the H + F2 → HF + F reaction.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 11, p. 2348, doi. 10.1002/qua.23213

By:

Gogtas, Fahrettin;
Karabulut, Ezman;
Tanaka, Tomokazu;
Takayanagi, Toshiyuki;
Tutuk, Rukiye

Publication type:

Article

Book Review.

Published in:

2012

By:

Taylor, Charles A.

Publication type:

Book Review

Substituent effect on the reaction mechanism of proton transfer in formamide.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 11, p. 2378, doi. 10.1002/qua.23235

By:

Raissi, Heidar;
Yoosefian, Mehdi

Publication type:

Article

Density functional computational studies on 2-[(2,4-Dimethylphenyl)iminomethyl]-3,5-dimethoxyphenol.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 11, p. 2392, doi. 10.1002/qua.23206

By:

Tanak, Hasan

Publication type:

Article

Direct (through-space) and indirect (through-bridge) components of the chemical bond multiplicities.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 11, p. 2355, doi. 10.1002/qua.23217

By:

Nalewajski, Roman F.

Publication type:

Article

Basis set dependence of phosphate frequencies in density functional theory calculations.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 11, p. 2435, doi. 10.1002/qua.23182

By:

Rudbeck, Maria

Publication type:

Article

Multistep conformational interconversion mechanism of cyclododecane. A simple and fast analysis using potential energy curves.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 11, p. 2382, doi. 10.1002/qua.23239

By:

Saavedra, Edgardo J.;
Andujar, Sebastian A.;
Suvire, Fernando D.;
Zamora, Miguel A.;
Freile, Monica L.;
Enriz, Ricardo D.

Publication type:

Article

Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 11

Theoretical studies of ground and excited electronic states in a series of heteroleptic iridium complexes using density functional theory.

Critical charges of simple coulomb molecular systems: One-two electron case.

Competitive interaction between halogen and hydrogen bonds in NH<sub>2</sub>Br-HOX (X = F, Cl, and Br) complex.

Theoretical study of low-lying electronic states of the LiRb<sup>+</sup> molecular ion: Structure, spectroscopy and transition dipole moments.

Receptor binding affinity based comparative QSAR study of testosterone derivatives.

Wavelet transform of quantum chemical states.

Real wave packet and flux analysis studies of the H + F<sub>2</sub> → HF + F reaction.

Book Review.

Substituent effect on the reaction mechanism of proton transfer in formamide.

Density functional computational studies on 2-[(2,4-Dimethylphenyl)iminomethyl]-3,5-dimethoxyphenol.

Direct (through-space) and indirect (through-bridge) components of the chemical bond multiplicities.

Basis set dependence of phosphate frequencies in density functional theory calculations.

Multistep conformational interconversion mechanism of cyclododecane. A simple and fast analysis using potential energy curves.