Works matching IS 00207608 AND DT 2006 AND VI 106 AND IP 7

Results: 25

Theoretical studies on the reaction mechanism of CH2CH radical with HNCO.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 7, p. 1672, doi. 10.1002/qua.20917

By:

Li, Lai‐Cai;
Zheng, Yan;
Zha, Dong;
Tian, An‐Min;
Xu, Ming‐Hou

Publication type:

Article

Binding of 3O2 and 1O2 to dyes used in photodynamic therapy in gas phase and aqueous media.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 7, p. 1683, doi. 10.1002/qua.20919

By:

Kushwaha, P. S.;
Mishra, P. C.

Publication type:

Article

Different catalysis role of in-loop and out-of-loop waters in assisting HNS/HSN proton transfer isomerizations: Bridging vs. surrounding effect.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 7, p. 1528, doi. 10.1002/qua.20920

By:

Yin, Wenjuan;
Yan, Shihai;
Qin, Mei;
Li, Zhiqiang;
Bu, Yuxiang

Publication type:

Article

Ethanol adsorption on SrTiO3 surfaces.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 7, p. 1715, doi. 10.1002/qua.20922

By:

Stashans, Arvids;
Viteri, Ricardo;
Torres, Javier

Publication type:

Article

Comment on “B3LYP density functional study on spectroscopic properties of CuO- and CuS-”.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 7, p. 1721, doi. 10.1002/qua.20927

By:

Maroulis, George

Publication type:

Article

Solving quantum trajectories in Coulomb potential by quantum Hamilton–Jacobi theory.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 7, p. 1620, doi. 10.1002/qua.20878

By:

Yang, Ciann‐Dong

Publication type:

Article

Computational study of the synthesis of benzoin derivatives from benzil.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 7, p. 1596, doi. 10.1002/qua.20879

By:

Topal, Kevser Göçmen;
Unaleroglu, Canan;
Aviyente, Viktorya

Publication type:

Article

Necessary conditions for the N-representability of pair distribution functions.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 7, p. 1487, doi. 10.1002/qua.20880

By:

Ayers, Paul W.;
Davidson, Ernest R.

Publication type:

Article

Theoretical study of the magnetic exchange coupling behavior substituting Cr(III) with Mo(III) in cyano-bridged transition metal complexes.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 7, p. 1551, doi. 10.1002/qua.20882

By:

Zhang, Yi‐Quan;
Luo, Cheng‐Lin

Publication type:

Article

Conformational and electronic study of N-acetyl-L-isoleucine-N-methylamide using DFT and IPCM calculations.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 7, p. 1580, doi. 10.1002/qua.20883

By:

Rodríguez, Ana M.;
Koo, Joseph C. P.;
Rojas, Dante E.;
Peruchena, Nélida M.;
Enriz, Ricardo D.

Publication type:

Article

Theoretical influence of third molecule on reaction channels of weakly bound complex CO2... HF systems.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 7, p. 1640, doi. 10.1002/qua.20906

By:

Chen, Shyh‐Jong;
Chen, Cheng;
Hong, Yaw‐Shun

Publication type:

Article

Stability of cyclic (H2O)n clusters within molecular solids: Role of aromaticity.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 7, p. 1697, doi. 10.1002/qua.20907

By:

Datta, Ayan;
Pati, Swapan K.

Publication type:

Article

Carbon&bond;hydrogen versus carbon&bond;heteroatom activation by a high-valent zirconium-imido complex.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 7, p. 1611, doi. 10.1002/qua.20908

By:

Cundari, Thomas R.;
Pierpont, Aaron W.;
Rabaâ, Hassan

Publication type:

Article

Looking for high-energy density compounds among hexaazaadamantane derivatives with &bond;CN, &bond;NC, and &bond;ONO2 groups.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 7, p. 1561, doi. 10.1002/qua.20909

By:

Xu, Xiao Juan;
Xiao, He Ming;
Ma, Xiu Fang;
Ju, Xue Hai

Publication type:

Article

Theoretical study of electric field-induced intramolecular electron transfer in donor–acceptor pairs via the rigid space and their suitability as molecular electronic devices.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 7, p. 1664, doi. 10.1002/qua.20911

By:

Lu, Shen‐Zhuang

Publication type:

Article

Comprehensive mechanistic study of ion pair SN2 reactions of lithium isocyanate and methyl halides.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 7, p. 1653, doi. 10.1002/qua.20914

By:

Sun, Ying‐Xin;
Ren, Yi;
Wong, Ning‐Bew;
Chu, San‐Yan;
Xue, Ying

Publication type:

Article

Full electronic structure calculation of the biological activity in P173L enzyme.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 7, p. 1544, doi. 10.1002/qua.20915

By:

Xu, L. N.;
Zhang, L. L.;
Guo, Z.;
Zhou, L. X.

Publication type:

Article

DFT study of three C22H14 isomers of tripentaprismane.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 7, p. 1508, doi. 10.1002/qua.20923

By:

Liu, Feng‐Ling;
Du, Ai‐Ming;
Guo, Wei‐Ling;
Zhai, Yu‐Qing;
Feng, Shuai;
Wang, Su‐Jing

Publication type:

Article

Influence of the exchange-correlation functional in all-electron calculations of the vibrational frequencies of corundum (α-Al2O3).

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 7, p. 1703, doi. 10.1002/qua.20938

By:

Montanari, B.;
Civalleri, B.;
Zicovich‐Wilson, C. M.;
Dovesi, R.

Publication type:

Article

Quantum dynamics with trajectories. Introduction to quantum hydrodynamics.

Published in:

2006

By:

Micha, David A.

Publication type:

Book Review

Atomic shells from the electron localizability in momentum space.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 7, p. 1499, doi. 10.1002/qua.20925

By:

Kohout, M.;
Wagner, F. R.;
Grin, Y.

Publication type:

Article

Role of the one-body Jastrow factor in the transcorrelated self-consistent field equation.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 7, p. 1477, doi. 10.1002/qua.20931

By:

Umezawa, Naoto;
Chikyow, Toyohiro

Publication type:

Article

Analysis of exponent values in Gaussian-type functions for development of protonic and deuteronic basis functions.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 7, p. 1465, doi. 10.1002/qua.20932

By:

Ishimoto, Takayoshi;
Tachikawa, Masanori;
Nagashima, Umpei

Publication type:

Article

F + H2 → FH + H potential energy surface: Construction of the reference configuration state function space and MR-ACPF-2 results.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 7, p. 1516, doi. 10.1002/qua.20935

By:

Cardoen, Wim;
Simons, Jack;
Gdanitz, Robert J.

Publication type:

Article

Density function studies on the PtCl2-catalyzed asymmetric cycloisomerization reaction of hydroxylated enynes.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 7, p. 1569, doi. 10.1002/qua.20936

By:

Meng, Qingxi;
Li, Ming;
Zhang, Jinsheng;
Shen, Wei

Publication type:

Article

Works matching IS 00207608 AND DT 2006 AND VI 106 AND IP 7

Theoretical studies on the reaction mechanism of CH<sub>2</sub>CH radical with HNCO.

Binding of <sup>3</sup>O<sub>2</sub> and <sup>1</sup>O<sub>2</sub> to dyes used in photodynamic therapy in gas phase and aqueous media.

Different catalysis role of in-loop and out-of-loop waters in assisting HNS/HSN proton transfer isomerizations: Bridging vs. surrounding effect.

Ethanol adsorption on SrTiO<sub>3</sub> surfaces.

Comment on “B3LYP density functional study on spectroscopic properties of CuO<sup>-</sup> and CuS<sup>-</sup>”.

Solving quantum trajectories in Coulomb potential by quantum Hamilton–Jacobi theory.

Computational study of the synthesis of benzoin derivatives from benzil.

Necessary conditions for the N-representability of pair distribution functions.

Theoretical study of the magnetic exchange coupling behavior substituting Cr(III) with Mo(III) in cyano-bridged transition metal complexes.

Conformational and electronic study of N-acetyl-L-isoleucine-N-methylamide using DFT and IPCM calculations.

Theoretical influence of third molecule on reaction channels of weakly bound complex CO<sub>2</sub>... HF systems.

Stability of cyclic (H<sub>2</sub>O)<sub>n</sub> clusters within molecular solids: Role of aromaticity.

Carbon&bond;hydrogen versus carbon&bond;heteroatom activation by a high-valent zirconium-imido complex.

Looking for high-energy density compounds among hexaazaadamantane derivatives with &bond;CN, &bond;NC, and &bond;ONO<sub>2</sub> groups.

Theoretical study of electric field-induced intramolecular electron transfer in donor–acceptor pairs via the rigid space and their suitability as molecular electronic devices.

Comprehensive mechanistic study of ion pair S<sub>N</sub>2 reactions of lithium isocyanate and methyl halides.

Full electronic structure calculation of the biological activity in P173L enzyme.

DFT study of three C<sub>22</sub>H<sub>14</sub> isomers of tripentaprismane.

Influence of the exchange-correlation functional in all-electron calculations of the vibrational frequencies of corundum (α-Al<sub>2</sub>O<sub>3</sub>).

Quantum dynamics with trajectories. Introduction to quantum hydrodynamics.

Atomic shells from the electron localizability in momentum space.

Role of the one-body Jastrow factor in the transcorrelated self-consistent field equation.

Analysis of exponent values in Gaussian-type functions for development of protonic and deuteronic basis functions.

F + H<sub>2</sub> → FH + H potential energy surface: Construction of the reference configuration state function space and MR-ACPF-2 results.

Density function studies on the PtCl<sub>2</sub>-catalyzed asymmetric cycloisomerization reaction of hydroxylated enynes.