Works matching IS 00207608 AND DT 2007 AND VI 107 AND IP 1

Results: 26

Ab initio study of the unimolecular decomposition of 2-butenenitrile: Molecular elimination channels.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 92, doi. 10.1002/qua.21009

By:

Oh, Chang Young;
Choi, Heechol;
Kim, Hong Lae

Publication type:

Article

Structural evolution of subnano platinum clusters.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 219, doi. 10.1002/qua.21011

By:

Nie, Aihua;
Wu, Jinping;
Zhou, Chenggang;
Yao, Shujuan;
Luo, Chen;
Forrey, Robert C.;
Cheng, Hansong

Publication type:

Article

Theoretical investigation of the tautomerism of isoorotic acid in gaseous and aqueous phases.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 63, doi. 10.1002/qua.21013

By:

Cho, Seung Joo;
Mohamed, Adel A.;
Elroby, Shaaban A. K.

Publication type:

Article

Theory of chemical bonds in metalloenzymes III: Full geometry optimization and vibration analysis of ferredoxin-type [2Fe–2S] cluster.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 116, doi. 10.1002/qua.21016

By:

Shoji, Mitsuo;
Koizumi, Kenichi;
Taniguchi, Takeshi;
Kitagawa, Yasutaka;
Yamanaka, Shusuke;
Okumura, Mitsutaka;
Yamaguchi, Kizashi

Publication type:

Article

Influence of sequential lithium insertions on the physical properties of spinel manganese oxide.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 225, doi. 10.1002/qua.21017

By:

Ning, Liancai;
Wu, Jinping;
Zhou, Chenggang;
Yao, Shujuan;
Pi, Zhenbang;
Cheng, Hansong

Publication type:

Article

Theoretical study of thermal rearrangements of α-silylalcohols: Effects of substituents attached to the silicon atom on the reactions.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 105, doi. 10.1002/qua.21018

By:

Yu, Yongming;
Feng, Shengyu

Publication type:

Article

Theoretical study of one-electron bonds in a series of high-spin lithium–beryllium–hydrogen clusters: “Valence shell single-electron repulsion” rule and electron localization function analysis.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 72, doi. 10.1002/qua.21020

By:

Chaquin, Patrick;
Chevreau, Hilaire

Publication type:

Article

Further exploration of the Fukui function, hardness, and other reactivity indices and its relationships within the Kohn–Sham scheme.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 37, doi. 10.1002/qua.21021

By:

Fuentealba, P.;
Chamorro, E.;
Cárdenas, C.

Publication type:

Article

DFT study of core-modified porphyrin isomers.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 134, doi. 10.1002/qua.21022

By:

Soujanya, Y.;
Punnagai, M.;
Sateesh, B.;
Sastry, G. Narahari

Publication type:

Article

Theoretical study of the · H reaction with cytosine.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 240, doi. 10.1002/qua.21023

By:

Zhang, Hongyu;
Liang, Qimin;
Xia, Yueyuan;
Zhao, Mingwen;
Ji, Yanju;
Song, Chen;
Liu, Xiangdong;
Zhang, Bingyun

Publication type:

Article

Analysis of self-interaction correction for describing core excited states.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 23, doi. 10.1002/qua.21025

By:

Imamura, Yutaka;
Nakai, Hiromi

Publication type:

Article

Ab initio quantum chemical studies of the reactions of CF3CFHO2 with HO2.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 46, doi. 10.1002/qua.21029

By:

Zhang, Weichao;
Du, Benni

Publication type:

Article

Singlet excitation energies of thiophene derivatives of fluorene: TD-DFT study.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 159, doi. 10.1002/qua.21030

By:

Gong, Zhijun;
Lagowski, Jolanta B.

Publication type:

Article

Theoretical study in [C2H4–Tl]+ and [C2H2–Tl]+ complexes.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 232, doi. 10.1002/qua.21033

By:

Mendizabal, Fernando;
Olea‐Azar, Claudio

Publication type:

Article

Protonation of phenylboronic acid: Comparison of G3B3 and G2MP2 methods.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 182, doi. 10.1002/qua.21034

By:

De, Senjuti;
Drew, Michael G. B.;
Price, David W.;
Nag, Samik;
Datta, Dipankar

Publication type:

Article

Computational study of 4-fluoro-4-chloro- and 4-fluoro-4-bromo-4-silathiacyclohexane S-oxides: Effect of halogen on the S&dbond;O→Si intramolecular coordination in the boat and twist conformers.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 189, doi. 10.1002/qua.21051

By:

Shainyan, Bagrat A.

Publication type:

Article

Common generating function for two-dimensional hydrogen atom complete wave functions.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 12, doi. 10.1002/qua.21052

By:

Chaos‐Cador, L.;
Ley‐Koo, E.

Publication type:

Article

Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 56, doi. 10.1002/qua.21062

By:

Čársky, Petr

Publication type:

Article

Simple yet powerful techniques for optimization of horizontal recursion steps in Gaussian-type two-electron integral evaluation algorithms.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 30, doi. 10.1002/qua.21056

By:

Makowski, Marcin

Publication type:

Article

Description of high-spin restricted open-shell molecules with the Piris natural orbital functional.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 1, doi. 10.1002/qua.21058

By:

Leiva, P.;
Piris, M.

Publication type:

Article

Density functional theory study of tautomerization of 2-aminothiazole in the gas phase and in solution.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 247, doi. 10.1002/qua.21059

By:

Zeng, Yi;
Ren, Yi

Publication type:

Article

Theoretical study of 3d-metal mononitrides using DFT method.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 212, doi. 10.1002/qua.21060

By:

Chaudhari, Ajay;
Lee, Shyi‐Long

Publication type:

Article

Trigonal pyramidal carbon geometry as model for electrophilic addition–substitution and elimination reactions and its significance in enzymatic processes.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 200, doi. 10.1002/qua.21061

By:

Buck, Henk M.

Publication type:

Article

Comparative semiempirical and ab initio study of the structural and chemical properties of uric acid and its anions.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 172, doi. 10.1002/qua.21057

By:

Altarsha, Muhannad;
Monard, Gérald;
Castro, Bertrand

Publication type:

Article

Structure and stability of Be6, Be<STACK>6+</STACK>, and Be<STACK>6-</STACK> clusters.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 81, doi. 10.1002/qua.21064

By:

Zhao, Yi;
Li, Nan;
Xu, Wen Guo;
Li, Qian Shu

Publication type:

Article

Theoretical study of molecular and electronic structure of 2-Se-(2-methyl-2-propenyl)-1-benzoic acid.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 152, doi. 10.1002/qua.21072

By:

Hameed, Ali Jameel;
Jalbout, Abraham F.;
Trzaskowski, Bartosz

Publication type:

Article

Works matching IS 00207608 AND DT 2007 AND VI 107 AND IP 1

Ab initio study of the unimolecular decomposition of 2-butenenitrile: Molecular elimination channels.

Structural evolution of subnano platinum clusters.

Theoretical investigation of the tautomerism of isoorotic acid in gaseous and aqueous phases.

Theory of chemical bonds in metalloenzymes III: Full geometry optimization and vibration analysis of ferredoxin-type [2Fe–2S] cluster.

Influence of sequential lithium insertions on the physical properties of spinel manganese oxide.

Theoretical study of thermal rearrangements of α-silylalcohols: Effects of substituents attached to the silicon atom on the reactions.

Theoretical study of one-electron bonds in a series of high-spin lithium–beryllium–hydrogen clusters: “Valence shell single-electron repulsion” rule and electron localization function analysis.

Further exploration of the Fukui function, hardness, and other reactivity indices and its relationships within the Kohn–Sham scheme.

DFT study of core-modified porphyrin isomers.

Theoretical study of the · H reaction with cytosine.

Analysis of self-interaction correction for describing core excited states.

Ab initio quantum chemical studies of the reactions of CF<sub>3</sub>CFHO<sub>2</sub> with HO<sub>2</sub>.

Singlet excitation energies of thiophene derivatives of fluorene: TD-DFT study.

Theoretical study in [C<sub>2</sub>H<sub>4</sub>–Tl]<sup>+</sup> and [C<sub>2</sub>H<sub>2</sub>–Tl]<sup>+</sup> complexes.

Protonation of phenylboronic acid: Comparison of G3B3 and G2MP2 methods.

Computational study of 4-fluoro-4-chloro- and 4-fluoro-4-bromo-4-silathiacyclohexane S-oxides: Effect of halogen on the S&dbond;O→Si intramolecular coordination in the boat and twist conformers.

Common generating function for two-dimensional hydrogen atom complete wave functions.

Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis.

Simple yet powerful techniques for optimization of horizontal recursion steps in Gaussian-type two-electron integral evaluation algorithms.

Description of high-spin restricted open-shell molecules with the Piris natural orbital functional.

Density functional theory study of tautomerization of 2-aminothiazole in the gas phase and in solution.

Theoretical study of 3d-metal mononitrides using DFT method.

Trigonal pyramidal carbon geometry as model for electrophilic addition–substitution and elimination reactions and its significance in enzymatic processes.

Comparative semiempirical and ab initio study of the structural and chemical properties of uric acid and its anions.

Structure and stability of Be<sub>6</sub>, Be<STACK><sub>6</sub><sup>+</sup></STACK>, and Be<STACK><sub>6</sub><sup>-</sup></STACK> clusters.

Theoretical study of molecular and electronic structure of 2-Se-(2-methyl-2-propenyl)-1-benzoic acid.