Works matching IS 00207608 AND DT 2009 AND VI 109 AND IP 10

Results: 24

Charge conducting properties of hydrated DNA duplex between Au electrodes obtained by molecular simulations and Green's function theory.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2058, doi. 10.1002/qua.22057

By:

Tsukamoto, Takayuki;
Wakabayashi, Hajime;
Sengoku, Yasuo;
Kurita, Noriyuki

Publication type:

Article

The chemiionization reactions Ce + O and Ce + O2: Assignment of the observed chemielectron bands.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2068, doi. 10.1002/qua.22058

By:

Todorova, Tanya K.;
Infante, Ivan;
Gagliardi, Laura;
Dyke, John M.

Publication type:

Article

Quantum and classical vibrational relaxation dynamics of N-methylacetamide on ab initio potential energy surfaces.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2047, doi. 10.1002/qua.22061

By:

Fujisaki, Hiroshi;
Yagi, Kiyoshi;
Straub, John E.;
Stock, Gerhard

Publication type:

Article

Efficient calculation of the energy of a molecule in an arbitrary electric field.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2113, doi. 10.1002/qua.22064

By:

Pulay, Peter;
Janowski, Tomasz

Publication type:

Article

Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2091, doi. 10.1002/qua.22065

By:

Bast, Radovan;
Jensen, Hans Jørgen Aa.;
Saue, Trond

Publication type:

Article

Infrared spectra of water molecule encapsulated inside fullerene studied by instantaneous vibrational analysis.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2080, doi. 10.1002/qua.22066

By:

Yagi, Kiyoshi;
Watanabe, Daichi

Publication type:

Article

Efficient parallel algorithm of second-order Møller–Plesset perturbation theory with resolution-of-identity approximation (RI-MP2).

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2121, doi. 10.1002/qua.22068

By:

Katouda, Michio;
Nagase, Shigeru

Publication type:

Article

The reaction of N2O5 with H3O+: A first-principles direct molecular dynamics study of acid-catalyzed reactive uptake of N2O5.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2143, doi. 10.1002/qua.22071

By:

Ishikawa, Sascha T.;
Nakajima, Takahito

Publication type:

Article

Toward non-Born–Oppenheimer quantum chemistry.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2131, doi. 10.1002/qua.22077

By:

Takatsuka, Kazuo

Publication type:

Article

On the construction of Kramers paired double group symmetry functions.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2149, doi. 10.1002/qua.22078

By:

Peng, Daoling;
Ma, Jianyi;
Liu, Wenjian

Publication type:

Article

Sequence dependent proton-transfer reaction in stacked GC pair I: The possibility of proton-transfer reactions.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2168, doi. 10.1002/qua.22092

By:

Matsui, Toru;
Sato, Takeshi;
Shigeta, Yasuteru

Publication type:

Article

Magnetizability of doublet radicals using Fock space multi-reference coupled cluster method.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2191, doi. 10.1002/qua.22093

By:

Ravichandran, Lalitha;
Vaval, Nayana;
Pal, Sourav

Publication type:

Article

Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2178, doi. 10.1002/qua.22099

By:

Yanai, Takeshi;
Kurashige, Yuki;
Ghosh, Debashree;
Chan, Garnet Kin‐Lic

Publication type:

Article

How does the free complement wave function become accurate and exact finally for the hydrogen atom starting from the Slater and Gaussian initial functions and for the helium atom on the cusp conditions?

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2248, doi. 10.1002/qua.22109

By:

Nakatsuji, Hiroshi;
Nakashima, Hiroyuki

Publication type:

Article

Ab initio study on (CO2)n clusters via electrostatics- and molecular tailoring-based algorithm.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2238, doi. 10.1002/qua.22110

By:

Jovan Jose, K. V.;
Gadre, Shridhar R.

Publication type:

Article

Dual-level hierarchical scheme for linear-scaling divide-and-conquer correlation theory.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2227, doi. 10.1002/qua.22111

By:

Kobayashi, Masato;
Nakai, Hiromi

Publication type:

Article

Theoretical study of acetonitrile-exchange reactions on hexasolvated divalent cations in the first transition series elements.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2208, doi. 10.1002/qua.22112

By:

Wasada, Hiroaki;
Wasada‐Tsutsui, Yuko;
Hashimoto, Tomohiro;
Funahashi, Shigenobu

Publication type:

Article

Accurate torsional potentials for monohalo and fluorohalo keto-enolate compounds.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2199, doi. 10.1002/qua.22113

By:

Vongachariya, Arthit;
Tantiwattanakul, Sutheera;
Parasuk, Vudhichai

Publication type:

Article

Theoretical investigations of the structure and bonding of several transition metal complexes to probe their carbon monoxide releasing properties.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2263, doi. 10.1002/qua.22148

By:

Pathak, Biswarup;
Majumdar, D.;
Leszczynski, Jerzy

Publication type:

Article

Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2308, doi. 10.1002/qua.22157

By:

Kina, Daisuke;
Arora, Pooja;
Nakayama, Akira;
Noro, Takeshi;
Gordon, Mark S.;
Taketsugu, Tetsuya

Publication type:

Article

Theoretical insights into the thiol reductase activity of ebtellur.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2297, doi. 10.1002/qua.22158

By:

Sakimoto, Yukiko;
Hirao, Kimihiko;
Musaev, Djamaladdin G.

Publication type:

Article

The NHN+ hydrogen bridge between 4,5-dihydro-1H-imidazole and various amines.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2286, doi. 10.1002/qua.22159

By:

Lankau, Timm;
Yu, Chin‐Hui

Publication type:

Article

The interplay between metal–metal bonds, four-electron donor carbonyl groups, and five-electron donor nitrosyl groups in highly unsaturated binuclear rhenium carbonyl nitrosyls.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2273, doi. 10.1002/qua.22171

By:

Xu, Bing;
Li, Qian‐Shu;
Xie, Yaoming;
King, R. Bruce;
Schaefer, Henry F.

Publication type:

Article

Theoretical investigation of μ-O-bridged dinuclear Re complexes: Electronic structure, bonding nature, and absorption spectra.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2319, doi. 10.1002/qua.22172

By:

Nakao, Yoshihide;
Saito, Ken;
Sakaki, Shigeyoshi

Publication type:

Article

Works matching IS 00207608 AND DT 2009 AND VI 109 AND IP 10

Charge conducting properties of hydrated DNA duplex between Au electrodes obtained by molecular simulations and Green's function theory.

The chemiionization reactions Ce + O and Ce + O<sub>2</sub>: Assignment of the observed chemielectron bands.

Quantum and classical vibrational relaxation dynamics of N-methylacetamide on ab initio potential energy surfaces.

Efficient calculation of the energy of a molecule in an arbitrary electric field.

Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization.

Infrared spectra of water molecule encapsulated inside fullerene studied by instantaneous vibrational analysis.

Efficient parallel algorithm of second-order Møller–Plesset perturbation theory with resolution-of-identity approximation (RI-MP2).

The reaction of N<sub>2</sub>O<sub>5</sub> with H<sub>3</sub>O<sup>+</sup>: A first-principles direct molecular dynamics study of acid-catalyzed reactive uptake of N<sub>2</sub>O<sub>5</sub>.

Toward non-Born–Oppenheimer quantum chemistry.

On the construction of Kramers paired double group symmetry functions.

Sequence dependent proton-transfer reaction in stacked GC pair I: The possibility of proton-transfer reactions.

Magnetizability of doublet radicals using Fock space multi-reference coupled cluster method.

Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations.

How does the free complement wave function become accurate and exact finally for the hydrogen atom starting from the Slater and Gaussian initial functions and for the helium atom on the cusp conditions?

Ab initio study on (CO<sub>2</sub>)<sub>n</sub> clusters via electrostatics- and molecular tailoring-based algorithm.

Dual-level hierarchical scheme for linear-scaling divide-and-conquer correlation theory.

Theoretical study of acetonitrile-exchange reactions on hexasolvated divalent cations in the first transition series elements.

Accurate torsional potentials for monohalo and fluorohalo keto-enolate compounds.

Theoretical investigations of the structure and bonding of several transition metal complexes to probe their carbon monoxide releasing properties.

Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution.

Theoretical insights into the thiol reductase activity of ebtellur.

The NHN<sup>+</sup> hydrogen bridge between 4,5-dihydro-1H-imidazole and various amines.

The interplay between metal–metal bonds, four-electron donor carbonyl groups, and five-electron donor nitrosyl groups in highly unsaturated binuclear rhenium carbonyl nitrosyls.

Theoretical investigation of μ-O-bridged dinuclear Re complexes: Electronic structure, bonding nature, and absorption spectra.