Works matching IS 00207608 AND DT 2009 AND VI 109 AND IP 6

Results: 25

The structures, thermochemistry, and electron affinities of hydrogenated silicon clusters Si6Hn/Si6H<STACK>n-</STACK> (n = 3–14).

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1283, doi. 10.1002/qua.21692

By:

Li, Xiao‐Jun;
Li, Chun‐Ping;
Yang, Ju‐Cai;
Jalbout, Abraham F.

Publication type:

Article

Theoretical study on the spectroscopic properties and electronic structures of heteroleptic phosphorescent Ir(III) complexes.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1167, doi. 10.1002/qua.21907

By:

Zhang, Min;
Li, Ze‐Sheng;
Li, Yan;
Liu, Jia;
Sun, Jia‐Zhong

Publication type:

Article

Theoretical investigations on the SH+(X3Σ-) ion using coupled-cluster theory in combination with the correlation-consistent quintuple basis set augmented with diffuse functions.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1159, doi. 10.1002/qua.21918

By:

Shi, De‐Heng;
Zhang, Jin‐Ping;
Liu, Yu‐Fang;
Sun, Jin‐Feng;
Zhu, Zun‐Lue

Publication type:

Article

Length-dependence of electron transfer coupling matrix in polyene wires: Ab initio molecular orbital theory study.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1302, doi. 10.1002/qua.21927

By:

Mallick, Govind;
Karna, Shashi P.;
He, Haiying;
Pandey, Ravindra

Publication type:

Article

Theoretical investigation of the adsorption of oxygen on small bimetallic LimCun (m, n ≤ 4) clusters.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1357, doi. 10.1002/qua.21954

By:

Padilla‐Campos, Luis

Publication type:

Article

Density fitting for derivatives of Coulomb integrals in ab initio calculations using mixed Gaussian and plane-wave basis.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1237, doi. 10.1002/qua.21930

By:

Čársky, Petr

Publication type:

Article

Some considerations about Gaussian basis sets for electric property calculations.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1189, doi. 10.1002/qua.21934

By:

Arruda, Priscilla M.;
Canal Neto, A.;
Jorge, F. E.

Publication type:

Article

Calculation of transition matrix elements by nonsingular orbital transformations.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1200, doi. 10.1002/qua.21935

By:

Kývala, Mojmír

Publication type:

Article

Quantum dynamics of a discontinuously kicked charged particle in harmonic, symmetric double, or triple wells.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1177, doi. 10.1002/qua.21938

By:

Ghosh, S.;
Bhattacharyya, S. P.

Publication type:

Article

PCM study of the solvent and substituent effects on bond dissociation energies of the C&bond;NO bond.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1403, doi. 10.1002/qua.21952

By:

Li, Xiao‐Hong;
Tang, Zheng‐Xin;
Yang, Xiang‐Dong

Publication type:

Article

Time-dependent density functional theory calculation of van der Waals coefficient of potassium clusters.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1376, doi. 10.1002/qua.21933

By:

Banerjee, Arup;
Chakrabarti, Aparna;
Ghanty, Tapan K.

Publication type:

Article

Theoretical study on the interlay of hydrogen bonds in the trimers involving HCN and water.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1396, doi. 10.1002/qua.21958

By:

Li, Qingzhong;
Wang, Xilin;
Cheng, Jianbo;
Li, Wenzuo;
Gong, Baoan;
Sun, Jiazhong

Publication type:

Article

The investigation on the relative stability of different clusters of thiourea dioxide in water using gas phase quantum chemical calculations.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1368, doi. 10.1002/qua.21936

By:

Peng, Ke;
Jin, Lijun;
Zhou, Weiqun;
Yang, Wen;
Li, Min

Publication type:

Article

Theoretical investigation of the formation of the tropylium ion from the toluene radical cation.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1322, doi. 10.1002/qua.21956

By:

Bullins, Kenneth W.;
Huang, Thomas T. S.;
Kirkby, Scott J.

Publication type:

Article

Density functional study of structural and electronic properties of maximum-spin n+1Aun-1Ag clusters.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1348, doi. 10.1002/qua.21939

By:

Jiang, Zhen‐Yi;
Hou, Yu‐Qin;
Lee, Kuo‐Hsing;
Chu, San‐Yan

Publication type:

Article

Drug–receptor interaction-based quantitative structure–activity relationship of tetrahydroimidazodiazepinone.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1243, doi. 10.1002/qua.21942

By:

Sahu, V. K.;
Khan, A. K. R.;
Singh, R. K.;
Singh, P. P.

Publication type:

Article

Approach of the associated Laguerre functions to the su(1,1) coherent states for some quantum solvable models.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1228, doi. 10.1002/qua.21944

By:

Fakhri, H.;
Dehghani, A.;
Mojaveri, B.

Publication type:

Article

DFT study on the role of methanol solvent in Morita–Baylis–Hillman reaction.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1311, doi. 10.1002/qua.21945

By:

Fan, Jian‐Fen;
Yang, Chun‐Hong;
He, Liang‐Jun

Publication type:

Article

Pressure effects on the structural, electronic, and optical properties of Sin@SWCNTs.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1385, doi. 10.1002/qua.21946

By:

Zhang, Y. H.;
Meng, J.;
Zhang, X. Q.;
Li, Hui;
Taft, C. A.

Publication type:

Article

Substituent effect on intramolecular hydrogen bonding in 2-hydroxybenzaldehyde.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1274, doi. 10.1002/qua.21947

By:

Ebrahimi, A.;
Habibi, S. M.;
Neyband, R. S.

Publication type:

Article

Accurate solutions for the spiked oscillators.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1267, doi. 10.1002/qua.21949

By:

Campoy, G.;
Aquino, N.

Publication type:

Article

Density functional theory study on the ionization potentials and electron affinities of thymine–formamide complexes.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1410, doi. 10.1002/qua.21951

By:

Sun, Haitao;
Tang, Ke;
Li, Yanmin;
Su, Chunfang;
Zhou, Zhengyu;
Wang, Zhizhong

Publication type:

Article

Improvement of the NEMO potential by inclusion of intramolecular polarization.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1255, doi. 10.1002/qua.21950

By:

Holt, Asbjørn;
Karlström, Gunnar

Publication type:

Article

Conformation and coordination of 1-phenyl-3-methyl-4-benzal-5-pyrazolone thiosemicarbazone: A density functional study.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1341, doi. 10.1002/qua.21964

By:

Wu, Dongling;
Jia, Dianzeng;
Liu, Lang;
Liu, Anjie

Publication type:

Article

Elongation method for calculating excited states of aromatic molecules embedded in polymers.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1328, doi. 10.1002/qua.21965

By:

Pomogaev, Vladimir;
Gu, Feng Long;
Pomogaeva, Anna;
Aoki, Yuriko

Publication type:

Article

Works matching IS 00207608 AND DT 2009 AND VI 109 AND IP 6

The structures, thermochemistry, and electron affinities of hydrogenated silicon clusters Si<sub>6</sub>H<sub>n</sub>/Si<sub>6</sub>H<STACK><sub>n</sub><sup>-</sup></STACK> (n = 3–14).

Theoretical study on the spectroscopic properties and electronic structures of heteroleptic phosphorescent Ir(III) complexes.

Theoretical investigations on the SH<sup>+</sup>(X<sup>3</sup>Σ<sup>-</sup>) ion using coupled-cluster theory in combination with the correlation-consistent quintuple basis set augmented with diffuse functions.

Length-dependence of electron transfer coupling matrix in polyene wires: Ab initio molecular orbital theory study.

Theoretical investigation of the adsorption of oxygen on small bimetallic Li<sub>m</sub>Cu<sub>n</sub> (m, n ≤ 4) clusters.

Density fitting for derivatives of Coulomb integrals in ab initio calculations using mixed Gaussian and plane-wave basis.

Some considerations about Gaussian basis sets for electric property calculations.

Calculation of transition matrix elements by nonsingular orbital transformations.

Quantum dynamics of a discontinuously kicked charged particle in harmonic, symmetric double, or triple wells.

PCM study of the solvent and substituent effects on bond dissociation energies of the C&bond;NO bond.

Time-dependent density functional theory calculation of van der Waals coefficient of potassium clusters.

Theoretical study on the interlay of hydrogen bonds in the trimers involving HCN and water.

The investigation on the relative stability of different clusters of thiourea dioxide in water using gas phase quantum chemical calculations.

Theoretical investigation of the formation of the tropylium ion from the toluene radical cation.

Density functional study of structural and electronic properties of maximum-spin <sup>n+1</sup>Au<sub>n-1</sub>Ag clusters.

Drug–receptor interaction-based quantitative structure–activity relationship of tetrahydroimidazodiazepinone.

Approach of the associated Laguerre functions to the su(1,1) coherent states for some quantum solvable models.

DFT study on the role of methanol solvent in Morita–Baylis–Hillman reaction.

Pressure effects on the structural, electronic, and optical properties of Si<sub>n</sub>@SWCNTs.

Substituent effect on intramolecular hydrogen bonding in 2-hydroxybenzaldehyde.

Accurate solutions for the spiked oscillators.

Density functional theory study on the ionization potentials and electron affinities of thymine–formamide complexes.

Improvement of the NEMO potential by inclusion of intramolecular polarization.

Conformation and coordination of 1-phenyl-3-methyl-4-benzal-5-pyrazolone thiosemicarbazone: A density functional study.

Elongation method for calculating excited states of aromatic molecules embedded in polymers.