Works matching IS 00207608 AND DT 2009 AND VI 109 AND IP 9

Results: 27

Are the Hirshfeld and Mulliken population analysis schemes consistent with chemical intuition?

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 1790, doi. 10.1002/qua.21901

By:

Saha, Soumen;
Roy, Ram Kinkar;
Ayers, Paul W.

Publication type:

Article

Modern valence bond description of the electronic mechanism of a [1,3] sigmatropic rearrangement linking bicyclo[3.2.0]hept-2-ene and bicyclo[2.2.1]hept-2-ene (norbornene).

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 1807, doi. 10.1002/qua.21961

By:

Karadakov, Peter B.;
Cooper, David L.;
Uhe, Andreas

Publication type:

Article

The importance of accurate interaction potentials in the melting of argon nanoclusters.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 1812, doi. 10.1002/qua.21976

By:

Pahl, E.;
Calvo, F.;
Schwerdtfeger, P.

Publication type:

Article

Structures of tri-, tetra-, and hexahydrated hydride anion clusters.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 1820, doi. 10.1002/qua.21977

By:

Lee, Han Myoung;
Anick, David J.;
Kim, Kwang S.

Publication type:

Article

Decoherence of intramolecular vibrational entanglement in polyatomic molecules.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 1827, doi. 10.1002/qua.21984

By:

Mishima, K.;
Yamashita, K.

Publication type:

Article

A theoretical study of molecular conduction. V. NEGF-based MP2 approach.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 1834, doi. 10.1002/qua.21994

By:

Shimazaki, Tomomi;
Yamashita, Koichi

Publication type:

Article

Implementation and benchmark tests of the DFTB method and its application in the ONIOM method.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 1841, doi. 10.1002/qua.22002

By:

Zheng, Guishan;
Lundberg, Marcus;
Jakowski, Jacek;
Vreven, Thom;
Frisch, Michael J.;
Morokuma, Keiji

Publication type:

Article

Electronic structures of lanthanide monofluorides in the ground state: Frozen-core Dirac–Fock–Roothaan calculations.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 1874, doi. 10.1002/qua.22005

By:

Wasada‐Tsutsui, Yuko;
Watanabe, Yoshihiro;
Tatewaki, Hiroshi

Publication type:

Article

Third-order generalized Van Vleck perturbation theory variant of multireference perturbation theory for electron correlation.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 1855, doi. 10.1002/qua.22008

By:

Khait, Yuriy G.;
Jiang, Wanyi;
Hoffmann, Mark R.

Publication type:

Article

Linearized orbital-free embedding potential in self-consistent calculations.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 1886, doi. 10.1002/qua.22011

By:

Dułak, Marcin;
Kamiński, Jakub W.;
Wesołowski, Tomasz A.

Publication type:

Article

Intramolecular charge-transfer excitation energies from range-separated hybrid functionals using the Yukawa potential.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 1905, doi. 10.1002/qua.22012

By:

Akinaga, Yoshinobu;
Ten‐No, Seiichiro

Publication type:

Article

Molecular spinors suitable for four-component relativistic correlation calculations: Studies of LaF+ and LaF using multiconfigurational quasi-degenerate perturbation theory.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 1898, doi. 10.1002/qua.22013

By:

Moriyama, Hiroko;
Tatewaki, Hiroshi;
Watanabe, Yoshihiro;
Nakano, Haruyuki

Publication type:

Article

Rydberg states of the helium atom.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 1915, doi. 10.1002/qua.22015

By:

Deng, Jia;
Gilbert, Andrew T. B.;
Gill, Peter M. W.

Publication type:

Article

Low-lying excited states of 7-aminocoumarin derivatives: A theoretical study.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 1940, doi. 10.1002/qua.22019

By:

Sakata, Tetsuya;
Kawashima, Yukio;
Nakano, Haruyuki

Publication type:

Article

Coupled-cluster and many-body perturbation study of energies, structures, and phonon dispersions of solid hydrogen fluoride.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 1928, doi. 10.1002/qua.22022

By:

Sode, Olaseni;
Keçeli, Murat;
Hirata, So;
Yagi, Kiyoshi

Publication type:

Article

Effective collision strengths for electron-impact excitation of transitions within the ground 1s2 2s2 2p4 manifold of O-like Fe18+.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 1920, doi. 10.1002/qua.22023

By:

Santana, Juan A.;
Ishikawa, Yasuyuki

Publication type:

Article

The effect of silyl and phenyl functional group end caps on the nonlinear optical properties of polyynes: A long-range corrected density functional theory study.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 2012, doi. 10.1002/qua.22026

By:

Song, Jong‐Won;
Watson, Mark A.;
Sekino, Hideo;
Hirao, Kimihiko

Publication type:

Article

Comparison of geometric, electronic, and vibrational properties for all pentagon/hexagon-bearing isomers of fullerenes C38, C40, and C42.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 1999, doi. 10.1002/qua.22027

By:

Małolepsza, Edyta;
Lee, Yuan‐Pern;
Witek, Henryk A.;
Irle, Stephan;
Lin, Chun‐Fu;
Hsieh, Horng‐Ming

Publication type:

Article

First-principles study of the structure and the electronic structure of yttrium aluminum garnet Y3Al5O12.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 1991, doi. 10.1002/qua.22030

By:

Muñoz‐García, Ana Belén;
Anglada, Eduardo;
Seijo, Luis

Publication type:

Article

Vibrational analysis of aqueous sulfuric acid: A computational study.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 1984, doi. 10.1002/qua.22031

By:

Choe, Yoong‐Kee;
Tsuchida, Eiji;
Ikeshoji, Tamio

Publication type:

Article

Two component calculations of Pt2 with relativistic effective core potential including spin-orbit operator.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 1975, doi. 10.1002/qua.22032

By:

Lee, Dong‐Ki;
Jeung, Gwang‐Hi;
Lee, Yoon Sup

Publication type:

Article

Role of electronic curve crossing of benzene S1 state in the photodissociation of aryl halides, effect of fluorination: RASSI-SO MS-CASPT2 study.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 1962, doi. 10.1002/qua.22033

By:

Devarajan, Ajitha;
Gaenko, Alexander;
Lindh, Roland;
Malmqvist, Per‐Åke

Publication type:

Article

Locally range-separated hybrids as linear combinations of range-separated local hybrids.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 2023, doi. 10.1002/qua.22049

By:

Henderson, Thomas M.;
Janesko, Benjamin G.;
Scuseria, Gustavo E.;
Savin, Andreas

Publication type:

Article

Structural and interaction analysis of helical heparin oligosaccharides with the fragment molecular orbital method.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 2033, doi. 10.1002/qua.22051

By:

Sawada, Toshihiko;
Fedorov, Dmitri G.;
Kitaura, Kazuo

Publication type:

Article

Kimihiko Hirao.

Published in:: International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 1767, doi. 10.1002/qua.22194
Publication type:: Article

Kimihiko Hirao: List of publications.

Published in:: International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 1770, doi. 10.1002/qua.22195
Publication type:: Article

Range separation combined with the Overhauser model: Application to the H2 molecule along the dissociation curve.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 9, p. 1950, doi. 10.1002/qua.22034

By:

Gori‐Giorgi, Paola;
Savin, Andreas

Publication type:

Article

Works matching IS 00207608 AND DT 2009 AND VI 109 AND IP 9

Are the Hirshfeld and Mulliken population analysis schemes consistent with chemical intuition?

Modern valence bond description of the electronic mechanism of a [1,3] sigmatropic rearrangement linking bicyclo[3.2.0]hept-2-ene and bicyclo[2.2.1]hept-2-ene (norbornene).

The importance of accurate interaction potentials in the melting of argon nanoclusters.

Structures of tri-, tetra-, and hexahydrated hydride anion clusters.

Decoherence of intramolecular vibrational entanglement in polyatomic molecules.

A theoretical study of molecular conduction. V. NEGF-based MP2 approach.

Implementation and benchmark tests of the DFTB method and its application in the ONIOM method.

Electronic structures of lanthanide monofluorides in the ground state: Frozen-core Dirac–Fock–Roothaan calculations.

Third-order generalized Van Vleck perturbation theory variant of multireference perturbation theory for electron correlation.

Linearized orbital-free embedding potential in self-consistent calculations.

Intramolecular charge-transfer excitation energies from range-separated hybrid functionals using the Yukawa potential.

Molecular spinors suitable for four-component relativistic correlation calculations: Studies of LaF<sup>+</sup> and LaF using multiconfigurational quasi-degenerate perturbation theory.

Rydberg states of the helium atom.

Low-lying excited states of 7-aminocoumarin derivatives: A theoretical study.

Coupled-cluster and many-body perturbation study of energies, structures, and phonon dispersions of solid hydrogen fluoride.

Effective collision strengths for electron-impact excitation of transitions within the ground 1s<sup>2</sup> 2s<sup>2</sup> 2p<sup>4</sup> manifold of O-like Fe<sup>18+</sup>.

The effect of silyl and phenyl functional group end caps on the nonlinear optical properties of polyynes: A long-range corrected density functional theory study.

Comparison of geometric, electronic, and vibrational properties for all pentagon/hexagon-bearing isomers of fullerenes C<sub>38</sub>, C<sub>40</sub>, and C<sub>42</sub>.

First-principles study of the structure and the electronic structure of yttrium aluminum garnet Y<sub>3</sub>Al<sub>5</sub>O<sub>12</sub>.

Vibrational analysis of aqueous sulfuric acid: A computational study.

Two component calculations of Pt<sub>2</sub> with relativistic effective core potential including spin-orbit operator.

Role of electronic curve crossing of benzene S<sub>1</sub> state in the photodissociation of aryl halides, effect of fluorination: RASSI-SO MS-CASPT2 study.

Locally range-separated hybrids as linear combinations of range-separated local hybrids.

Structural and interaction analysis of helical heparin oligosaccharides with the fragment molecular orbital method.

Kimihiko Hirao.

Kimihiko Hirao: List of publications.

Range separation combined with the Overhauser model: Application to the H<sub>2</sub> molecule along the dissociation curve.