International Journal of Quantum Chemistry

Cover image for International Journal of Quantum Chemistry

2006

Volume 106, Issue 3

Pages 555–772

    1. You have free access to this content
      Preface (page 555)

      Stefano Evangelisti and Thierry Leininger

      Version of Record online: 17 OCT 2005 | DOI: 10.1002/qua.20841

    2. You have free access to this content
      List of participants (pages 556–564)

      Version of Record online: 17 OCT 2005 | DOI: 10.1002/qua.20842

    3. Quantum chemical study of leaving group activation in T. vivax nucleoside hydrolase (pages 565–570)

      Stefan Loverix, Wim Versees, Jan Steyaert and Paul Geerlings

      Version of Record online: 26 SEP 2005 | DOI: 10.1002/qua.20785

    4. Density functional theory investigation of the alkylating strength of organoaluminum co-catalysts for Ziegler–Natta polymerization (pages 588–598)

      Benoît Champagne, Valérie Cavillot, Jean-Marie André, Philippe François and Ardéchir Momtaz

      Version of Record online: 13 OCT 2005 | DOI: 10.1002/qua.20796

    5. Time-dependent density functional theory simulation of hyper-Raman spectra (pages 599–608)

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

      Version of Record online: 26 SEP 2005 | DOI: 10.1002/qua.20797

    6. MEP–MPE potential energy surface for the Cl + CH4 [RIGHTWARDS ARROW] HCl + CH3 reaction (pages 623–630)

      Ernesto Garcia, Carlos Sánchez, Aurelio Rodríguez and Antonio Laganà

      Version of Record online: 19 OCT 2005 | DOI: 10.1002/qua.20808

    7. Water: How to evaluate its contribution in protein–ligand interactions (pages 647–651)

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

      Version of Record online: 26 SEP 2005 | DOI: 10.1002/qua.20812

    8. Analysis of the bonding in XH3[BOND]Cu+ (X[DOUBLE BOND]B, Al, Ga) complexes (pages 659–663)

      Inés Corral, Otilia Mó and Manuel Yáñez

      Version of Record online: 11 OCT 2005 | DOI: 10.1002/qua.20827

    9. Quantum dynamics simulations of photodissociation reactions (pages 670–675)

      B. Lasorne, M. C. Bacchus-Montabonel, N. Vaeck and M. Desouter-Lecomte

      Version of Record online: 17 OCT 2005 | DOI: 10.1002/qua.20829

    10. β-Fragmentation of alkoxyl radicals: Natural bond orbital analysis (pages 676–685)

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

      Version of Record online: 19 OCT 2005 | DOI: 10.1002/qua.20830

    11. Developments in the n-electron valence state perturbation theory (pages 686–691)

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

      Version of Record online: 17 OCT 2005 | DOI: 10.1002/qua.20831

    12. Reactions of methyllithium with CO and CNMe: Theoretical study (pages 692–696)

      Matthias Tacke, Rosaria Leyden and Laurence P. Cuffe

      Version of Record online: 17 OCT 2005 | DOI: 10.1002/qua.20832

    13. Ab initio molecular orbital study of conformational properties of cyclohexyne, cycloheptyne, and cyclooctyne (pages 697–703)

      Issa Yavari, Farough Nasiri, Hoorieh Djahaniani and Arash Jabbari

      Version of Record online: 12 OCT 2005 | DOI: 10.1002/qua.20833

    14. Reactivity of dialkylzirconium species and solvent polarity (pages 704–711)

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

      Version of Record online: 19 OCT 2005 | DOI: 10.1002/qua.20834

    15. Reaction of trimethylsilylketene with HCl: Mechanistic study (pages 719–726)

      Anouk Gaudel-Siri, Jean-Marc Pons, Nathalie Piétri, Isabelle Tamburelli-Couturier and Jean-Pierre Aycard

      Version of Record online: 17 OCT 2005 | DOI: 10.1002/qua.20836

    16. What can we do with an effective group potential? (pages 727–733)

      Yannick Carissan, Fabienne Bessac, Fabienne Alary, Jean-Louis Heully and Romuald Poteau

      Version of Record online: 19 OCT 2005 | DOI: 10.1002/qua.20837

    17. From organic superconductors to DNA: Fragment orbital-based model (pages 734–746)

      Frédéric Castet, Laurent Ducasse and Alain Fritsch

      Version of Record online: 12 OCT 2005 | DOI: 10.1002/qua.20838

    18. Intramolecular hydrogen bonds in thiolato-, sulfenato-, and sulfinato-Co(III) complexes (pages 747–763)

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

      Version of Record online: 13 OCT 2005 | DOI: 10.1002/qua.20839

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