Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 5

Results: 28

Effects of solvent on weak halogen bonds: Density functional theory calculations.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1421, doi. 10.1002/qua.23125

By:

Lu, Yunxiang;
Li, Haiying;
Zhu, Xiang;
Liu, Honglai;
Zhu, Weiliang

Publication type:

Article

Structures, vibrational frequencies, topologies, and energies of hydrogen bonds in cysteine-formaldehyde complexes.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1514, doi. 10.1002/qua.23121

By:

Yu, Lei;
Wang, Yuhua;
Huang, Zhengguo;
Wang, Hongke;
Dai, Yumei

Publication type:

Article

Multichannel RRKM study on the mechanism and kinetics of the CH3Cl + OH reaction.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1307, doi. 10.1002/qua.23132

By:

Dehestani, Maryam;
Shojaie, Fahimeh

Publication type:

Article

A comparative study of open-close and related rotamers methods to evaluate the intramolecular hydrogen bond energies in 3-imino-propen-1-ol and its derivatives.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1384, doi. 10.1002/qua.23118

By:

Hajiabadi, H.;
Nowroozi, A.;
Hasani, M.;
Mohammadzadeh Jahani, P.;
Raissi, H.

Publication type:

Article

Hydrogen bond and the resonance effect on the formamide-water complexes.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1401, doi. 10.1002/qua.23124

By:

Parreira, Renato L. T.;
Caramori, Giovanni F.;
Morgon, Nelson H.;
Galembeck, Sérgio E.

Publication type:

Article

A simple model for the calculation of HOMO and LUMO energy levels of benzocatafusenes.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1316, doi. 10.1002/qua.23135

By:

Matamala, Adelio R.;
Alarcón, Alejandro A.

Publication type:

Article

The structure of cinnamic acid and cinnamoyl azides, a unique localized π system: The electronic spectra and DFT-treatment.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1256, doi. 10.1002/qua.23120

By:

Abu‐Eittah, Rafie H.;
Khedr, M. K.;
Goma, M.;
Zordok, W.

Publication type:

Article

Energetics during proton transfer process in hydrated zündel ion complex.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1439, doi. 10.1002/qua.23131

By:

Meraj, Gulafroz;
Naganathappa, Mahadevappa;
Chaudhari, Ajay

Publication type:

Article

A benchmark quantum Monte Carlo study of the ground state chromium dimer.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1243, doi. 10.1002/qua.23113

By:

Hongo, Kenta;
Maezono, Ryo

Publication type:

Article

The first steps of the Li-B-H cluster formation.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1507, doi. 10.1002/qua.23129

By:

Vázquez‐Villavicencio, Mario;
Aburto, Andrea;
Orgaz, Emilio

Publication type:

Article

Ab initio and RRKM calculations for the reaction channels of O(1D) + CH3CHF2.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1353, doi. 10.1002/qua.23095

By:

Song, Chongfu;
Tian, Zhimei;
Li, Quanxin

Publication type:

Article

Theoretical study of the polarized infrared spectra of the hydrogen bond in 2-furoic acid crystal dimer.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1373, doi. 10.1002/qua.23117

By:

Ghalla, Houcine;
Issaoui, Noureddine;
Oujia, Brahim

Publication type:

Article

Structural and energetic exploration of a boron-rich sulfide cluster B6S.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1299, doi. 10.1002/qua.23128

By:

Tang, Xiao‐Yu;
Cui, Zhong‐Hua;
Shao, Chang‐Bin;
Ding, Yi‐Hong

Publication type:

Article

Theoretical study with rovibrational and dipole moment calculation of sextet states of the CrCl molecule.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1235, doi. 10.1002/qua.22744

By:

Alaa, Hamdan;
Mahmoud, Korek

Publication type:

Article

Analysis of structural factors related to spectroscopic data and redox potentials of CuT1 models through DFT tools.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1431, doi. 10.1002/qua.23130

By:

Vázquez‐Lima, Hugo;
Guadarrama, Patricia

Publication type:

Article

Investigation on transition States of [Alanine + M2+] (M = Ca, Cu, and Zn) complexes: A quantum chemical study.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1526, doi. 10.1002/qua.23141

By:

Vyas, Nidhi;
Ojha, Animesh K.

Publication type:

Article

Theoretical study of the effects of substitution, solvation, and structure on the interaction between nitriles and methanol.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1273, doi. 10.1002/qua.23123

By:

Raissi, Heidar;
Farzad, Farzaneh;
Nadim, Emad Saleh;
Yoosefian, Mehdi;
Farsi, Hossein;
Nowroozi, Alireza;
Loghmaninejad, Danial

Publication type:

Article

Theoretical study on the adduct of chlorine trifluoride oxide and boron trifluoride-molecular and crystal structures, vibrational spectrum, and thermodynamic properties.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1291, doi. 10.1002/qua.23127

By:

Du, Hongchen;
Wang, Guixiang;
Gong, Xuedong;
Xiao, Heming

Publication type:

Article

Spectroscopic constants and molecular properties of A3Σu+, B3Πg, W3Δu, and B′3Σu− electronic states of the N2 molecule

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1323, doi. 10.1002/qua.23138

By:

Shi, De‐Heng;
Xing, Wei;
Sun, Jin‐Feng;
Zhu, Zun‐Lue;
Liu, Yu‐Fang

Publication type:

Article

Theoretical investigations on electronic structures and photophysical properties of novel bridged triphenylamine derivatives.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1473, doi. 10.1002/qua.23149

By:

Zhang, Zi‐Long;
Zou, Lu‐Yi;
Ren, Ai‐Min;
Min, Chun‐Gang;
Sun, Ying;
Liu, Ying‐Fang

Publication type:

Article

Hydrogen bond and σ-hole interaction in M2C=S···HCN (M = H, F, Cl, Br, HO, H3C, H2N) complex: Dual roles of C=S group and substitution effect.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1491, doi. 10.1002/qua.23006

By:

Jing, Bo;
Li, Qingzhong;
Gong, Baoan;
Li, Ran;
Liu, Zhenbo;
Li, Wenzuo;
Cheng, Jianbo;
Sun, Jiazhong

Publication type:

Article

Interstitial water and the formation of low barrier hydrogen bonds: A computational model study.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1460, doi. 10.1002/qua.23140

By:

Lao, Ka‐Un;
Lankau, Timm;
Fang, Teng‐I;
Zou, Jian‐Wei;
Yu, Chin‐Hui

Publication type:

Article

A theoretical study of the dependence of the AS xSi6− x cluster structures and properties on composition.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1499, doi. 10.1002/qua.23111

By:

Gao, Aimei;
Li, Guoliang;
Finlow, David;
Chen, Hongyu;
Li, Qian‐Shu

Publication type:

Article

Characterization of intermolecular interactions in crystalline aspirin: A computational NQR study.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1392, doi. 10.1002/qua.23122

By:

Esrafili, Mehdi D.;
Alizadeh, Vahideh

Publication type:

Article

Quantum topological molecular descriptors in QSAR analysis of organophosphorus compounds.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1343, doi. 10.1002/qua.22995

By:

Paukku, Y.;
Hill, G.

Publication type:

Article

Inequalities for phase-space Rényi entropies.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1285, doi. 10.1002/qua.23126

By:

Hornyák, I.;
Nagy, Á.

Publication type:

Article

A DFT study of the enantioselective reduction of oxime ethers promoted by chiral spiroborate esters.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1449, doi. 10.1002/qua.23137

By:

Qu, Zhibo;
Chen, Xiaolan;
Wei, Donghui;
Ke, Diandian;
Qu, Lingbo;
Yuan, Jinwei;
Bai, Yunliang;
Wang, Fujun;
Zhao, Yufen

Publication type:

Article

Electric and magnetic dipole shielding constants for the ground state of the relativistic hydrogen-like atom: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1363, doi. 10.1002/qua.23108

By:

Stefańska, Patrycja;
Szmytkowski, Radosław

Publication type:

Article

Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 5

Effects of solvent on weak halogen bonds: Density functional theory calculations.

Structures, vibrational frequencies, topologies, and energies of hydrogen bonds in cysteine-formaldehyde complexes.

Multichannel RRKM study on the mechanism and kinetics of the CH<sub>3</sub>Cl + OH reaction.

A comparative study of open-close and related rotamers methods to evaluate the intramolecular hydrogen bond energies in 3-imino-propen-1-ol and its derivatives.

Hydrogen bond and the resonance effect on the formamide-water complexes.

A simple model for the calculation of HOMO and LUMO energy levels of benzocatafusenes.

The structure of cinnamic acid and cinnamoyl azides, a unique localized π system: The electronic spectra and DFT-treatment.

Energetics during proton transfer process in hydrated zündel ion complex.

A benchmark quantum Monte Carlo study of the ground state chromium dimer.

The first steps of the Li-B-H cluster formation.

Ab initio and RRKM calculations for the reaction channels of O(<sup>1</sup>D) + CH<sub>3</sub>CHF<sub>2</sub>.

Theoretical study of the polarized infrared spectra of the hydrogen bond in 2-furoic acid crystal dimer.

Structural and energetic exploration of a boron-rich sulfide cluster B<sub>6</sub>S.

Theoretical study with rovibrational and dipole moment calculation of sextet states of the CrCl molecule.

Analysis of structural factors related to spectroscopic data and redox potentials of CuT1 models through DFT tools.

Investigation on transition States of [Alanine + M<sup>2+</sup>] (M = Ca, Cu, and Zn) complexes: A quantum chemical study.

Theoretical study of the effects of substitution, solvation, and structure on the interaction between nitriles and methanol.

Theoretical study on the adduct of chlorine trifluoride oxide and boron trifluoride-molecular and crystal structures, vibrational spectrum, and thermodynamic properties.

Spectroscopic constants and molecular properties of A<sup>3</sup>Σ<sub>u</sub><sup>+</sup>, B<sup>3</sup>Π<sub>g</sub>, W<sup>3</sup>Δ<sub>u</sub>, and B<sup>′3</sup>Σ<sub>u</sub><sup>−</sup> electronic states of the N<sub>2</sub> molecule

Theoretical investigations on electronic structures and photophysical properties of novel bridged triphenylamine derivatives.

Hydrogen bond and σ-hole interaction in M<sub>2</sub>C=S···HCN (M = H, F, Cl, Br, HO, H<sub>3</sub>C, H<sub>2</sub>N) complex: Dual roles of C=S group and substitution effect.

Interstitial water and the formation of low barrier hydrogen bonds: A computational model study.

A theoretical study of the dependence of the AS<sub> x</sub>Si<sub>6− x</sub> cluster structures and properties on composition.

Characterization of intermolecular interactions in crystalline aspirin: A computational NQR study.

Quantum topological molecular descriptors in QSAR analysis of organophosphorus compounds.

Inequalities for phase-space Rényi entropies.

A DFT study of the enantioselective reduction of oxime ethers promoted by chiral spiroborate esters.

Electric and magnetic dipole shielding constants for the ground state of the relativistic hydrogen-like atom: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function.