Works matching IS 00207608 AND DT 2007 AND VI 107 AND IP 4

Results: 25

Geometrical thermodynamic field theory.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 4, p. 968, doi. 10.1002/qua.21134

By:

Sonnino, Giorgio;
Evslin, Jarah

Publication type:

Article

Normalization and Fermi–Coulomb and Coulomb hole sum rules for approximate wave functions.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 4, p. 816, doi. 10.1002/qua.21177

By:

Pan, Xiao‐Yin;
Sahni, Viraht;
Massa, Lou

Publication type:

Article

Highly excited vibrational levels of triatomic molecule N2O: U(4) algebraic model.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 4, p. 1008, doi. 10.1002/qua.21178

By:

Zheng, Yujun;
Ding, Shiliang

Publication type:

Article

Isomerization study of C5H5NO molecules.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 4, p. 769, doi. 10.1002/qua.21179

By:

Vijayakumar, S.;
Kolandaivel, P.

Publication type:

Article

Systematic calculation of molecular vibrational spectra through a complete Morse expansion.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 4, p. 782, doi. 10.1002/qua.21189

By:

Bordoni, Andrea;
Manini, Nicola

Publication type:

Article

Theoretical structure of the low-laying electronic states of the molecule YBr.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 4, p. 998, doi. 10.1002/qua.21199

By:

Abdul‐Al, S.;
Korek, M.;
Allouche, A. R.;
Aubert Frécon, M.

Publication type:

Article

Nuclear Fukui functions from nonintegral electron number calculations.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 4, p. 807, doi. 10.1002/qua.21202

By:

Cárdenas, Carlos;
Chamorro, Eduardo;
Galván, Marcelo;
Fuentealba, Patricio

Publication type:

Article

Atomic and molecular cubature grids.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 4, p. 845, doi. 10.1002/qua.21207

By:

Hall, G. G.;
Rees, D.

Publication type:

Article

Reorganization of highly preorganized hosts upon cation complexation: Ab initio study of fluorospherands.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 4, p. 930, doi. 10.1002/qua.21208

By:

Elroby, Shabaan A. K.;
Lee, Kyu Hwan;
Oh, Jung Soo;
Chung, Hwan Won;
Cho, Seung Joo;
Paek, Kyungsoo

Publication type:

Article

Degeneracy of confined D-dimensional harmonic oscillator.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 4, p. 798, doi. 10.1002/qua.21211

By:

Montgomery, H. E.;
Aquino, N. A.;
Sen, K. D.

Publication type:

Article

Structure and dissociation energy of weakly bound H<STACK>2n+1+</STACK> (n = 5-8) complexes.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 4, p. 988, doi. 10.1002/qua.21212

By:

Seo, Hyun‐Il;
Sun, Ju‐Yong;
Shin, Chang‐Ho;
Kim, Seung‐Joon

Publication type:

Article

1-Density operators and algebraic version of the Hohenberg–Kohn theorem.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 4, p. 858, doi. 10.1002/qua.21213

By:

Panin, A. I.

Publication type:

Article

Spectroscopic constants and molecular properties of rare-gas diatomic molecule in Lennard-Jones potential: Ab initio and density functional study.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 4, p. 824, doi. 10.1002/qua.21214

By:

Bera, N. C.;
Bhattacharyya, I.;
Das, A. K.

Publication type:

Article

Time-dependent density functional theory studies of the electronic absorption spectra of metallophthalocyanines of group IVA.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 4, p. 952, doi. 10.1002/qua.21215

By:

Zhang, Yuexing;
Cai, Xue;
Zhang, Xianxi;
Xu, Hui;
Liu, Zhongqiang;
Jiang, Jianzhuang

Publication type:

Article

Convergence of an s-Wave calculation of the He ground state.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 4, p. 907, doi. 10.1002/qua.21217

By:

Mitroy, J.;
Bromley, M. W. J.;
Ratnavelu, K.

Publication type:

Article

Ab initio computational modeling on the tautomerism of monochalcogenocarboxylic acids CH3C(&dbond;O)XH (X = S, Se, and Te) in the polar and aprotic solution.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 4, p. 921, doi. 10.1002/qua.21218

By:

Li, Qiang‐Gen;
Liang, Guo‐Ming;
Wang, Xin;
Chu, San‐Yan;
Ren, Yi

Publication type:

Article

Study of conformational and optical rotation for the alaninamide.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 4, p. 1015, doi. 10.1002/qua.21219

By:

Zhao, Shulei;
Zhou, Zhengyu;
Wang, Wenjuan;
Ma, Hongkun

Publication type:

Article

L2 discretization of Sturmian wave functions for Coulomb-like potentials.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 4, p. 832, doi. 10.1002/qua.21220

By:

Frapiccini, A. L.;
Gonzalez, V. Y.;
Randazzo, J. M.;
Colavecchia, F. D.;
Gasaneo, G.

Publication type:

Article

Quasi-random integration in quantum chemistry: Efficiency, stability, and application to the study of small atoms and molecules constrained in spherical boxes.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 4, p. 879, doi. 10.1002/qua.21221

By:

Cuenca, D. Zorrilla;
Márquez, J. Sánchez;
Núñez, M. Fernández;
Huertas, R. Rodríguez

Publication type:

Article

Upper bounds for the Zagreb indices and the spectral radius of series-parallel graphs.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 4, p. 875, doi. 10.1002/qua.21223

By:

Zhou, Bo

Publication type:

Article

Theoretical study of structure and vibrational properties of MgnOn (n = 3–10) clusters.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 4, p. 962, doi. 10.1002/qua.21224

By:

Qu, Yuhui;
Zhang, Youzhong

Publication type:

Article

Time-dependent density functional theory study of electronic spectrum property for carbazolyl–pyridinyl alternating copolymers.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 4, p. 937, doi. 10.1002/qua.21226

By:

Wang, Hanlu;
Wang, Xueye;
Wang, Ling;
Wang, Hengliang;
Liu, Aihong

Publication type:

Article

Modeling the cyclopolymerization of diallyl ether and methyl α-[(allyloxy)methyl]acrylate.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 4, p. 894, doi. 10.1002/qua.21227

By:

Tüzün, Nurcan Ş.;
Aviyente, Viktorya

Publication type:

Article

Electron affinity of exotic systems under Debye plasma.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 4, p. 946, doi. 10.1002/qua.21228

By:

Bhattacharyya, S.;
Sil, A. N.;
Mukherjee, T. K.;
Mukherjee, P. K.;
Vasu, P.

Publication type:

Article

Marcel Swart, Matthias Bickelhaupt, Optimization of strong and weak coordinates, International Journal of Quantum Chemistry (2006) 106(12), 2536–2544.

Published in:: 2007
Publication type:: Erratum

Works matching IS 00207608 AND DT 2007 AND VI 107 AND IP 4

Geometrical thermodynamic field theory.

Normalization and Fermi–Coulomb and Coulomb hole sum rules for approximate wave functions.

Highly excited vibrational levels of triatomic molecule N<sub>2</sub>O: U(4) algebraic model.

Isomerization study of C<sub>5</sub>H<sub>5</sub>NO molecules.

Systematic calculation of molecular vibrational spectra through a complete Morse expansion.

Theoretical structure of the low-laying electronic states of the molecule YBr.

Nuclear Fukui functions from nonintegral electron number calculations.

Atomic and molecular cubature grids.

Reorganization of highly preorganized hosts upon cation complexation: Ab initio study of fluorospherands.

Degeneracy of confined D-dimensional harmonic oscillator.

Structure and dissociation energy of weakly bound H<STACK><sub>2n+1</sub><sup>+</sup></STACK> (n = 5-8) complexes.

1-Density operators and algebraic version of the Hohenberg–Kohn theorem.

Spectroscopic constants and molecular properties of rare-gas diatomic molecule in Lennard-Jones potential: Ab initio and density functional study.

Time-dependent density functional theory studies of the electronic absorption spectra of metallophthalocyanines of group IVA.

Convergence of an s-Wave calculation of the He ground state.

Ab initio computational modeling on the tautomerism of monochalcogenocarboxylic acids CH<sub>3</sub>C(&dbond;O)XH (X = S, Se, and Te) in the polar and aprotic solution.

Study of conformational and optical rotation for the alaninamide.

L<sup>2</sup> discretization of Sturmian wave functions for Coulomb-like potentials.

Quasi-random integration in quantum chemistry: Efficiency, stability, and application to the study of small atoms and molecules constrained in spherical boxes.

Upper bounds for the Zagreb indices and the spectral radius of series-parallel graphs.

Theoretical study of structure and vibrational properties of Mg<sub>n</sub>O<sub>n</sub> (n = 3–10) clusters.

Time-dependent density functional theory study of electronic spectrum property for carbazolyl–pyridinyl alternating copolymers.

Modeling the cyclopolymerization of diallyl ether and methyl α-[(allyloxy)methyl]acrylate.

Electron affinity of exotic systems under Debye plasma.

Marcel Swart, Matthias Bickelhaupt, Optimization of strong and weak coordinates, International Journal of Quantum Chemistry (2006) 106(12), 2536–2544.