Works matching IS 00207608 AND DT 2007 AND VI 107 AND IP 6

Results: 31

Exact quantum solutions of general driven time-dependent quantum quadratic system.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1355, doi. 10.1002/qua.21262

By:

Fan, Kaimin;
Zheng, Yujun;
Ren, Weiyi;
Ding, Shiliang

Publication type:

Article

Fourier grid Hamiltonian-based multidimensional Floquet propagator method for continuous, pulsed, and bichromatic laser field: Application to the multiphoton dissociation dynamics of HCN molecule.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1285, doi. 10.1002/qua.21265

By:

Saha, Aparna;
Sarkar, Pranab;
Adhikari, S.

Publication type:

Article

Geometries, vibrational frequencies, and electron affinities of X2Cl (X=C,Si,Ge) clusters.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1502, doi. 10.1002/qua.21274

By:

Hao, Feng‐You;
Zhao, Yong‐Fang;
Jing, Xiao‐Gong;
Li, Xin‐Ying;
Liu, Feng‐Li

Publication type:

Article

Study of the oxidative half-reaction catalyzed by a non-heme ferrous catalytic center by means of structural and computational methodologies.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1514, doi. 10.1002/qua.21275

By:

Cicero, Giancarlo;
Carbonera, Chiara;
Valegård, Karin;
Hajdu, Janos;
Andersson, Inger;
Ranghino, Graziella

Publication type:

Article

Force field modeling of conformational energies: Importance of multipole moments and intramolecular polarization.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1390, doi. 10.1002/qua.21278

By:

Rasmussen, Thomas D.;
Ren, Pengyu;
Ponder, Jay W.;
Jensen, Frank

Publication type:

Article

Substituent effects on noncovalent halogen/π interactions: Theoretical study.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1479, doi. 10.1002/qua.21279

By:

Lu, Yun‐Xiang;
Zou, Jian‐Wei;
Wang, Yan‐Hua;
Yu, Qing‐Sen

Publication type:

Article

Six-coordinate Co2+ with imidazole, NH3, and H2O ligands: Approaching spin crossover.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1415, doi. 10.1002/qua.21282

By:

Schmiedekamp, Ann M.;
Ginnetti, Anthony;
Piccione, Brian;
Cannon, Kevin;
Ryan, M. Dominic

Publication type:

Article

Stabilization of an excess electron on molecular surfaces by a pair of HF molecules.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1532, doi. 10.1002/qua.21283

By:

Jalbout, Abraham F.

Publication type:

Article

Theoretical study of the gas-phase ion pairs SN2 reactions of LiX with CH3SY (X, Y = F, Cl, Br, I).

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1487, doi. 10.1002/qua.21284

By:

Gai, Jing‐Gang;
Ren, Yi

Publication type:

Article

DFT-based QSAR study and molecular design of AHMA derivatives as potent anticancer agents.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1468, doi. 10.1002/qua.21285

By:

Chen, Jincan;
Shen, Yong;
Liao, Siyan;
Chen, Lanmei;
Zheng, Kangcheng

Publication type:

Article

Approximate lower bounds of the Weinstein and Temple variety.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1405, doi. 10.1002/qua.21268

By:

Marmorino, M. G.;
Bauernfeind, Ryan W.

Publication type:

Article

Double hexagonal chains with maximal energy.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1437, doi. 10.1002/qua.21256

By:

Ren, Haizhen;
Zhang, Fuji

Publication type:

Article

Conformational analysis and the binding sites of nitrilotriacetamide: A computational study.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1430, doi. 10.1002/qua.21264

By:

Singh, Ajeet;
Chakraborty, Shampa;
Ganguly, Bishwajit

Publication type:

Article

New implementation of molecular double point-group symmetry in four-component relativistic Gaussian-type spinors.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1382, doi. 10.1002/qua.21266

By:

Yanai, Takeshi;
Harrison, Robert J.;
Nakajima, Takahito;
Ishikawa, Yasuyuki;
Hirao, Kimihiko

Publication type:

Article

Ab initio calculation of the Dzyaloshinskii–Moriya parameters: Spin–orbit GSO-HF, DFT, and CI approaches.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1328, doi. 10.1002/qua.21267

By:

Takeda, R.;
Yamanaka, S.;
Shoji, M.;
Yamaguchi, K.

Publication type:

Article

Determination of bond dissociation energies using mass spectrometry.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1367, doi. 10.1002/qua.21261

By:

El‐Nakat, John Hanna;
Ghanem, Noha;
Yammine, Paolo;
Willett, Gary;
Fisher, Keith

Publication type:

Article

Features of the potential energy surface for the reaction of HO2 radical with acetone.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1344, doi. 10.1002/qua.21269

By:

Cours, T.;
Canneaux, S.;
Bohr, F.

Publication type:

Article

New class of Non-Kekulé radical polymethines: Theoretical study.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1396, doi. 10.1002/qua.21270

By:

Tyutyulkov, N.;
Drebov, N.;
Staykov, A.;
Tadjer, A.

Publication type:

Article

Density functional theory study on the reactions of X- with CH3SY (X, Y = F, Cl, Br, I).

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1373, doi. 10.1002/qua.21271

By:

Gai, Jing‐Gang;
Ren, Yi

Publication type:

Article

H-doped PbTiO3: Structure and electronic properties.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1508, doi. 10.1002/qua.21273

By:

Stashans, Arvids;
Rivera, Richard

Publication type:

Article

Novel method for analyzing proteome.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1295, doi. 10.1002/qua.21287

By:

Liao, Bo;
Luo, Jiawei;
Li, Renfa;
Zhu, Wen

Publication type:

Article

Interplay of electrostatic and van der Waals forces in coronene dimer.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1335, doi. 10.1002/qua.21253

By:

Obolensky, O. I.;
Semenikhina, V. V.;
Solov'yov, A. V.;
Greiner, W.

Publication type:

Article

Structure and stability of glycine–(H2O)3 cluster and anion: Zwitterion vs. canonical glycine.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1316, doi. 10.1002/qua.21255

By:

Park, Sung‐Woo;
Im, Suk;
Lee, Sungyul;
Desfrançois, C.

Publication type:

Article

Role of resonances in building cross sections: Comparison between the Mittag–Leffler and the T-matrix Green function expansion approaches.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1301, doi. 10.1002/qua.21257

By:

Shilyaeva, Ksenia;
Elander, Nils;
Yarevsky, Evgeny

Publication type:

Article

Diffusion Monte Carlo study of correlation in the hydrogen molecule.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1459, doi. 10.1002/qua.21277

By:

Hongo, Kenta;
Kawazoe, Yoshiyuki;
Yasuhara, Hiroshi

Publication type:

Article

Simplest proof of the Jahn–Teller theorem for molecular systems.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1446, doi. 10.1002/qua.21288

By:

Pupyshev, Vladimir I.

Publication type:

Article

Evaluation of density functional theory methods for the electronic interactions between indole and substituted benzene: Applications to horseradish peroxidase.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1523, doi. 10.1002/qua.21289

By:

Van Sickle, Karina;
Culberson, Lori Marie;
Holzmacher, Jeremy Levin;
Cafiero, Mauricio

Publication type:

Article

DFT studies on the multi-channel reaction of CH3S+NO2.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1495, doi. 10.1002/qua.21291

By:

Tang, Yi‐Zhen;
Sun, Hao;
Pan, Ya‐Ru;
Pan, Xiu‐Mei;
Wang, Rong‐Shun

Publication type:

Article

Theoretical study of the interaction d10-d8 between Pt(0) and M(I) on the [Pt(PH3)3&bond;MPH3] complexes (M = Cu, Ag, Au).

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1454, doi. 10.1002/qua.21294

By:

Mendizábal, Fernando;
Olea‐Azar, Claudio;
Miranda, Sebastian

Publication type:

Article

Notice: Jing-Gang Gai, Yi Ren, Theoretical study of the gas-phase ion pairs SN2 reactions of LiX with CH3SY (X, Y = F, Cl, Br, I)International Journal of Quantum Chemistry (2006).

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 6, p. 1541, doi. 10.1002/qua.21306

By:

Jing-Gang Gai;
Yi Ren

Publication type:

Article

Notice: Jing-Gang Gai, Yi Ren, Density functional theory study on the reactions of X- with CH3SY (X, Y = F, Cl, Br, I)International Journal of Quantum Chemistry(2006).

Published in:

2007

By:

JING-GANG GAI;
YI REN

Publication type:

Erratum

Works matching IS 00207608 AND DT 2007 AND VI 107 AND IP 6

Exact quantum solutions of general driven time-dependent quantum quadratic system.

Fourier grid Hamiltonian-based multidimensional Floquet propagator method for continuous, pulsed, and bichromatic laser field: Application to the multiphoton dissociation dynamics of HCN molecule.

Geometries, vibrational frequencies, and electron affinities of X<sub>2</sub>Cl (X=C,Si,Ge) clusters.

Study of the oxidative half-reaction catalyzed by a non-heme ferrous catalytic center by means of structural and computational methodologies.

Force field modeling of conformational energies: Importance of multipole moments and intramolecular polarization.

Substituent effects on noncovalent halogen/π interactions: Theoretical study.

Six-coordinate Co<sup>2+</sup> with imidazole, NH<sub>3</sub>, and H<sub>2</sub>O ligands: Approaching spin crossover.

Stabilization of an excess electron on molecular surfaces by a pair of HF molecules.

Theoretical study of the gas-phase ion pairs S<sub>N</sub>2 reactions of LiX with CH<sub>3</sub>SY (X, Y = F, Cl, Br, I).

DFT-based QSAR study and molecular design of AHMA derivatives as potent anticancer agents.

Approximate lower bounds of the Weinstein and Temple variety.

Double hexagonal chains with maximal energy.

Conformational analysis and the binding sites of nitrilotriacetamide: A computational study.

New implementation of molecular double point-group symmetry in four-component relativistic Gaussian-type spinors.

Ab initio calculation of the Dzyaloshinskii–Moriya parameters: Spin–orbit GSO-HF, DFT, and CI approaches.

Determination of bond dissociation energies using mass spectrometry.

Features of the potential energy surface for the reaction of HO<sub>2</sub> radical with acetone.

New class of Non-Kekulé radical polymethines: Theoretical study.

Density functional theory study on the reactions of X<sup>-</sup> with CH<sub>3</sub>SY (X, Y = F, Cl, Br, I).

H-doped PbTiO<sub>3</sub>: Structure and electronic properties.

Novel method for analyzing proteome.

Interplay of electrostatic and van der Waals forces in coronene dimer.

Structure and stability of glycine–(H<sub>2</sub>O)<sub>3</sub> cluster and anion: Zwitterion vs. canonical glycine.

Role of resonances in building cross sections: Comparison between the Mittag–Leffler and the T-matrix Green function expansion approaches.

Diffusion Monte Carlo study of correlation in the hydrogen molecule.

Simplest proof of the Jahn–Teller theorem for molecular systems.

Evaluation of density functional theory methods for the electronic interactions between indole and substituted benzene: Applications to horseradish peroxidase.

DFT studies on the multi-channel reaction of CH<sub>3</sub>S+NO<sub>2</sub>.

Theoretical study of the interaction d<sup>10</sup>-d<sup>8</sup> between Pt(0) and M(I) on the [Pt(PH<sub>3</sub>)<sub>3</sub>&bond;MPH<sub>3</sub>] complexes (M = Cu, Ag, Au).

Notice: Jing-Gang Gai, Yi Ren, Theoretical study of the gas-phase ion pairs S<sub>N</sub>2 reactions of LiX with CH<sub>3</sub>SY (X, Y = F, Cl, Br, I)International Journal of Quantum Chemistry (2006).

Notice: Jing-Gang Gai, Yi Ren, Density functional theory study on the reactions of X<sup>-</sup> with CH<sub>3</sub>SY (X, Y = F, Cl, Br, I)International Journal of Quantum Chemistry(2006).