Works matching IS 00207608 AND DT 2004 AND VI 96 AND IP 4

Results: 20

C1—C2 bond cleavage in vinylidenecyclopropanes: Theoretical density functional theory study.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 4, p. 343, doi. 10.1002/qua.10728

By:

Zhanpeisov, Nurbosyn U.;
Mizuno, Kazuhiko;
Anpo, Masakazu;
Leszczynski, Jerzy

Publication type:

Article

Computational study of the conformational interconversion of 5,5-dimethyl-1,2,3-trithiacyclohexane (5,5-dimethyl-1,2,3-trithiane) (This article contains supplementary material available via the Internet at ftp.wiley.com/public/journals/qua/suppmat/96/443 or http://www.interscience.wiley.com/jpages/0020-7608/suppmat/v96.443.html.)

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 4, p. 443, doi. 10.1002/qua.10739

By:

Freeman, Fillmore;
Cha, Chansa

Publication type:

Article

Electron transport throughout the DNA base pair.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 4, p. 436, doi. 10.1002/qua.10784

By:

Yanov, Ilya;
Leszczynski, Jerzy

Publication type:

Article

Preface.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 4, p. 293, doi. 10.1002/qua.10811

By:

Leszczynski, Jerzy

Publication type:

Article

Theoretical study of the hydrophobic character of the dimerization of dexanabinol.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 4, p. 426, doi. 10.1002/qua.10736

By:

Huang, Ming‐Ju

Publication type:

Article

Silicon clusters doped with an yttrium metal atom impurity.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 4, p. 416, doi. 10.1002/qua.10735

By:

Xiao, Chuanyun;
Blundell, Jessica;
Hagelberg, Frank;
Lester Jr., William A.

Publication type:

Article

Conformational conversion of the boat and chair structures of bicyclo[3.2.0]hept-6-ene.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 4, p. 432, doi. 10.1002/qua.10737

By:

Qin, Changyong;
Davis, Steven R.

Publication type:

Article

Homology models of the catalytic sites of phosphodiesterase 5A and 10A and molecular docking of selective apoptotic antineoplastic drugs (SAANDs).

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 4, p. 402, doi. 10.1002/qua.10733

By:

Salter, E. A.;
Wierzbicki, A.;
Sperl, G.;
Thompson, W. J.

Publication type:

Article

Theoretical study of the energetic and possible intermediates of the CH3CH2O2 self-reaction (The identification of commercial equipment or materials does not imply recognition or endorsement by the National Institute of Standards and Technology, nor does it imply that the materials or equipment identified are necessarily the best available for the purpose.)

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 4, p. 380, doi. 10.1002/qua.10732

By:

Feria, Leticia;
Gonzalez, Carlos;
Castro, Miguel

Publication type:

Article

MCSCF study of the thermal isomerization of tricyclo[2.1.0.02,5]pentane to 1,3-cyclopentadiene.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 4, p. 411, doi. 10.1002/qua.10734

By:

Davis, Steven R.;
Qin, Changyong;
Zhao, Zhendong

Publication type:

Article

Studies of metal isotope and deuteration effects in vibrational spectra of palladium(II) complex with histamine.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 4, p. 355, doi. 10.1002/qua.10730

By:

Drożdżewski, Piotr M.;
Kordon, Ewa;
Roszak, Szczepan

Publication type:

Article

Ab initio studies of tamoxifen and related compounds.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 4, p. 374, doi. 10.1002/qua.10731

By:

Huang, Ming‐Ju

Publication type:

Article

Intrinsic band gap shift in Ti silicalites modified by V ion implantation: Ab initio and density functional theory study.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 4, p. 349, doi. 10.1002/qua.10729

By:

Zhanpeisov, Nurbosyn U.;
Kanazawa, Yukiya;
Yamashita, Hiromi;
Anpo, Masakazu

Publication type:

Article

Vibrational and electronic contributions to the polarizability and first hyperpolarizability of monosubstituted acetylene: Theoretical study.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 4, p. 333, doi. 10.1002/qua.10727

By:

Saal, Amar;
Ouamerali, Ourida

Publication type:

Article

Modified genetic algorithm to model crystal structures: III. Determination of crystal structures allowing simultaneous molecular geometry relaxation.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 4, p. 312, doi. 10.1002/qua.10726

By:

Bazterra, Victor E.;
Ferraro, Marta B.;
Facelli, Julio C.

Publication type:

Article

Extending the ONIOM integrated MO/MO approach to hydrogen bonding in biologic systems: Serinewater and threoninewater dimers.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 4, p. 294, doi. 10.1002/qua.10725

By:

Hopkins, Brian W.;
Tschumper, Gregory S.

Publication type:

Article

Ab initio study of dissolution reactions of five-membered aluminosilicate framework rings.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 4, p. 365, doi. 10.1002/qua.10720

By:

Xu, Hua;
Van Deventer, J. S. J.;
Roszak, Szczepan;
Leszczynski, Jerzy

Publication type:

Article

CATIVIC: Parametric quantum chemistry package for catalytic reactions: I.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 4, p. 321, doi. 10.1002/qua.10719

By:

Ruette, F.;
Sánchez, M.;
Martorell, G.;
González, C.;
Añez, R.;
Sierraalta, A.;
Rincón, L.;
Mendoza, C.

Publication type:

Article

Calculation of one-center integrals in parametric methods using simulated annealing and simplex methods.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 4, p. 303, doi. 10.1002/qua.10718

By:

Ruette, F.;
Sánchez, M.;
Mendoza, C.;
Sierraalta, A.;
Martorell, G.;
González, C.

Publication type:

Article

Local ionization energy and local polarizability.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 4, p. 394, doi. 10.1002/qua.10717

By:

Jin, Ping;
Murray, Jane S.;
Politzer, Peter

Publication type:

Article

Works matching IS 00207608 AND DT 2004 AND VI 96 AND IP 4

C<sub>1</sub>—C<sub>2</sub> bond cleavage in vinylidenecyclopropanes: Theoretical density functional theory study.

Electron transport throughout the DNA base pair.

Preface.

Theoretical study of the hydrophobic character of the dimerization of dexanabinol.

Silicon clusters doped with an yttrium metal atom impurity.

Conformational conversion of the boat and chair structures of bicyclo[3.2.0]hept-6-ene.

Homology models of the catalytic sites of phosphodiesterase 5A and 10A and molecular docking of selective apoptotic antineoplastic drugs (SAANDs).

MCSCF study of the thermal isomerization of tricyclo[2.1.0.0<sup>2,5</sup>]pentane to 1,3-cyclopentadiene.

Studies of metal isotope and deuteration effects in vibrational spectra of palladium(II) complex with histamine.

Ab initio studies of tamoxifen and related compounds.

Intrinsic band gap shift in Ti silicalites modified by V ion implantation: Ab initio and density functional theory study.

Vibrational and electronic contributions to the polarizability and first hyperpolarizability of monosubstituted acetylene: Theoretical study.

Modified genetic algorithm to model crystal structures: III. Determination of crystal structures allowing simultaneous molecular geometry relaxation.

Extending the ONIOM integrated MO/MO approach to hydrogen bonding in biologic systems: Serinewater and threoninewater dimers.

Ab initio study of dissolution reactions of five-membered aluminosilicate framework rings.

CATIVIC: Parametric quantum chemistry package for catalytic reactions: I.

Calculation of one-center integrals in parametric methods using simulated annealing and simplex methods.

Local ionization energy and local polarizability.