Works matching IS 00207608 AND DT 2006 AND VI 106 AND IP 3

Results: 28

Quantum chemical study of leaving group activation in T. vivax nucleoside hydrolase.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 565, doi. 10.1002/qua.20785

By:

Loverix, Stefan;
Versees, Wim;
Steyaert, Jan;
Geerlings, Paul

Publication type:

Article

Group functions approach based on the combination of strictly local geminals and molecular orbitals.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 571, doi. 10.1002/qua.20795

By:

Tokmachev, A. M.;
Tchougréeff, A. L.

Publication type:

Article

SCC-DFTB energy barriers for single and double proton transfer processes in the model molecular systems malonaldehyde and porphycene.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 636, doi. 10.1002/qua.20810

By:

Walewski, Ł.;
Krachtus, D.;
Fischer, S.;
Smith, J. C.;
Bała, P.;
Lesyng, B.

Publication type:

Article

Time-dependent density functional theory simulation of hyper-Raman spectra.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 599, doi. 10.1002/qua.20797

By:

Quinet, Olivier;
Champagne, Benoît;
Van Gisbergen, Stan J. A.

Publication type:

Article

Reduction of the CI dimension based on the use of local orbitals: Application to conjugated systems and excited states.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 609, doi. 10.1002/qua.20798

By:

Pitarch‐Ruiz, J.;
Calzado, C. J.;
Evangelisti, S.;
Maynau, D.

Publication type:

Article

MEP–MPE potential energy surface for the Cl + CH4 → HCl + CH3 reaction.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 623, doi. 10.1002/qua.20808

By:

Garcia, Ernesto;
Sánchez, Carlos;
Rodríguez, Aurelio;
Laganà, Antonio

Publication type:

Article

Semiclassical molecular dynamics simulation of surface processes: Application to the hydrogen atom recombination on graphite.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 631, doi. 10.1002/qua.20809

By:

Cacciatore, M.;
Rutigliano, M.

Publication type:

Article

Density functional theory investigation of the alkylating strength of organoaluminum co-catalysts for Ziegler–Natta polymerization.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 588, doi. 10.1002/qua.20796

By:

Champagne, Benoît;
Cavillot, Valérie;
André, Jean‐Marie;
François, Philippe;
Momtaz, Ardéchir

Publication type:

Article

Probing the binding of ligands to estrogen receptor using an empirical system.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 641, doi. 10.1002/qua.20811

By:

Dottorini, T.;
Cozzini, P.

Publication type:

Article

Water: How to evaluate its contribution in protein–ligand interactions.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 647, doi. 10.1002/qua.20812

By:

Cozzini, Pietro;
Fornabaio, Micaela;
Mozzarelli, Andrea;
Spyrakis, Francesca;
Kellogg, Glen E.;
Abraham, Donald J.

Publication type:

Article

Dynamics of meso and thermo citrate synthases with implicit solvation.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 652, doi. 10.1002/qua.20826

By:

Cordeiro, J. M. M.

Publication type:

Article

Analysis of the bonding in XH3&bond;Cu+ (X&dbond;B, Al, Ga) complexes.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 659, doi. 10.1002/qua.20827

By:

Corral, Inés;
Mó, Otilia;
Yáñez, Manuel

Publication type:

Article

Parallelization of the quantum dynamics code for cluster architecture and its applications to the Gross–Pitaevskii equation.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 664, doi. 10.1002/qua.20828

By:

Gorecki, Adam;
Bala, Piotr;
Lesyng, Bogdan

Publication type:

Article

Quantum dynamics simulations of photodissociation reactions.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 670, doi. 10.1002/qua.20829

By:

Lasorne, B.;
Bacchus‐Montabonel, M. C.;
Vaeck, N.;
Desouter‐Lecomte, M.

Publication type:

Article

β-Fragmentation of alkoxyl radicals: Natural bond orbital analysis.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 676, doi. 10.1002/qua.20830

By:

Leblanc, Marie;
Siri, Didier;
Marque, Sylvain R. A.;
Grimaldi, Sandra;
Bertin, Denis;
Tordo, Paul

Publication type:

Article

Developments in the n-electron valence state perturbation theory.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 686, doi. 10.1002/qua.20831

By:

Angeli, Celestino;
Borini, Stefano;
Cavallini, Alex;
Cestari, Mirko;
Cimiraglia, Renzo;
Ferrighi, Lara;
Sparta, Manuel

Publication type:

Article

Reactions of methyllithium with CO and CNMe: Theoretical study.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 692, doi. 10.1002/qua.20832

By:

Tacke, Matthias;
Leyden, Rosaria;
Cuffe, Laurence P.

Publication type:

Article

Ab initio molecular orbital study of conformational properties of cyclohexyne, cycloheptyne, and cyclooctyne.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 697, doi. 10.1002/qua.20833

By:

Yavari, Issa;
Nasiri, Farough;
Djahaniani, Hoorieh;
Jabbari, Arash

Publication type:

Article

Reactivity of dialkylzirconium species and solvent polarity.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 704, doi. 10.1002/qua.20834

By:

Derat, Etienne;
Bouquant, James;
Bertus, Philippe;
Szymoniak, Jan;
Humbel, Stéphane

Publication type:

Article

Calculations of organic-solvent dispersions of single-wall carbon nanotubes.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 712, doi. 10.1002/qua.20835

By:

Torrens, Francisco

Publication type:

Article

Reaction of trimethylsilylketene with HCl: Mechanistic study.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 719, doi. 10.1002/qua.20836

By:

Gaudel‐Siri, Anouk;
Pons, Jean‐Marc;
Piétri, Nathalie;
Tamburelli‐Couturier, Isabelle;
Aycard, Jean‐Pierre

Publication type:

Article

What can we do with an effective group potential?

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 727, doi. 10.1002/qua.20837

By:

Carissan, Yannick;
Bessac, Fabienne;
Alary, Fabienne;
Heully, Jean‐Louis;
Poteau, Romuald

Publication type:

Article

From organic superconductors to DNA: Fragment orbital-based model.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 734, doi. 10.1002/qua.20838

By:

Castet, Frédéric;
Ducasse, Laurent;
Fritsch, Alain

Publication type:

Article

Intramolecular hydrogen bonds in thiolato-, sulfenato-, and sulfinato-Co(III) complexes.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 747, doi. 10.1002/qua.20839

By:

Aranyosiová, Monika;
Vollárová, Ol'ga;
Benko, Ján;
černušák, Ivan

Publication type:

Article

Extraction of shape-consistent spin-orbit pseudo-potential from an effective spin-orbit parameter and application to the tellurium atom.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 764, doi. 10.1002/qua.20840

By:

Fromager, Emmanuel;
Teichteil, Christian;
Maron, Laurent

Publication type:

Article

Preface.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 555, doi. 10.1002/qua.20841

By:

Evangelisti, Stefano;
Leininger, Thierry

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 2006, v. 106, n. 3, p. 556, doi. 10.1002/qua.20842
Publication type:: Article

Lulu Huang, Lou Massa, Jerome Karle, “Kernel energy method illustrated with peptides,” Internationl Journal of Quantum Chemistry (2005) 103(6) 808–817.

Published in:

2006

By:

Lulu Huang;
Massa, Lou;
Karle, Jerome

Publication type:

Erratum

Works matching IS 00207608 AND DT 2006 AND VI 106 AND IP 3

Quantum chemical study of leaving group activation in T. vivax nucleoside hydrolase.

Group functions approach based on the combination of strictly local geminals and molecular orbitals.

SCC-DFTB energy barriers for single and double proton transfer processes in the model molecular systems malonaldehyde and porphycene.

Time-dependent density functional theory simulation of hyper-Raman spectra.

Reduction of the CI dimension based on the use of local orbitals: Application to conjugated systems and excited states.

MEP–MPE potential energy surface for the Cl + CH<sub>4</sub> → HCl + CH<sub>3</sub> reaction.

Semiclassical molecular dynamics simulation of surface processes: Application to the hydrogen atom recombination on graphite.

Density functional theory investigation of the alkylating strength of organoaluminum co-catalysts for Ziegler–Natta polymerization.

Probing the binding of ligands to estrogen receptor using an empirical system.

Water: How to evaluate its contribution in protein–ligand interactions.

Dynamics of meso and thermo citrate synthases with implicit solvation.

Analysis of the bonding in XH<sub>3</sub>&bond;Cu<sup>+</sup> (X&dbond;B, Al, Ga) complexes.

Parallelization of the quantum dynamics code for cluster architecture and its applications to the Gross–Pitaevskii equation.

Quantum dynamics simulations of photodissociation reactions.

β-Fragmentation of alkoxyl radicals: Natural bond orbital analysis.

Developments in the n-electron valence state perturbation theory.

Reactions of methyllithium with CO and CNMe: Theoretical study.

Ab initio molecular orbital study of conformational properties of cyclohexyne, cycloheptyne, and cyclooctyne.

Reactivity of dialkylzirconium species and solvent polarity.

Calculations of organic-solvent dispersions of single-wall carbon nanotubes.

Reaction of trimethylsilylketene with HCl: Mechanistic study.

What can we do with an effective group potential?

From organic superconductors to DNA: Fragment orbital-based model.

Intramolecular hydrogen bonds in thiolato-, sulfenato-, and sulfinato-Co(III) complexes.

Extraction of shape-consistent spin-orbit pseudo-potential from an effective spin-orbit parameter and application to the tellurium atom.

Preface.

List of participants.

Lulu Huang, Lou Massa, Jerome Karle, “Kernel energy method illustrated with peptides,” Internationl Journal of Quantum Chemistry (2005) 103(6) 808–817.