International Journal of Quantum Chemistry

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Special Issue: Proceedings of the XV Brazilian Symposium of Theoretical Chemistry

September 2010

Volume 110, Issue 11

Pages 2005–2100

Issue edited by: Sylvio Canuto, Léo Degréve

    1. You have free access to this content
      Preface: Proceedings of the XV Brazilian Symposium of Theoretical Chemistry (page 2005)

      Léo Degréve and Sylvio Canuto

      Version of Record online: 10 MAY 2010 | DOI: 10.1002/qua.22755

    2. Exploring the G3 method in the study of rotational barrier of some simple molecules (pages 2006–2014)

      Lucas Colucci Ducati, Rogério Custodio and Roberto Rittner

      Version of Record online: 30 MAR 2010 | DOI: 10.1002/qua.22585

    3. The role of the Frontier orbitals in acid–base chemistry of organic amines probed by ab initio and chemometric techniques (pages 2015–2023)

      Felipe A. La Porta, Regis T. Santiago, Teodorico C. Ramalho, Matheus P. Freitas and Elaine F. F. Da Cunha

      Version of Record online: 21 APR 2010 | DOI: 10.1002/qua.22676

    4. Thermal rate coefficients calculation for the H+ + LiH reaction (pages 2024–2028)

      Wiliam Ferreira Da Cunha, Patricia R. P. Barreto, Geraldo Magela E Silva, João B. L. Martins and Ricardo Gargano

      Version of Record online: 10 MAR 2010 | DOI: 10.1002/qua.22549

    5. Coupled cluster and configuration interaction quantum calculations of infrared fundamental intensities (pages 2029–2036)

      João Viçozo da Silva Jr., Luciano N. Vidal, Pedro A. M. Vazquez and Roy E. Bruns

      Version of Record online: 21 APR 2010 | DOI: 10.1002/qua.22707

    6. Theoretical calculations of structures, energetics, and kinetics of O (3P) + CH3OH reactions (pages 2037–2046)

      Marcel M. Alves, Edson F. V. Carvalho, Francisco B. C. Machado and Orlando Roberto-Neto

      Version of Record online: 1 APR 2010 | DOI: 10.1002/qua.22576

    7. Experimental and theoretical studies of 2-amino-3-methylimidazo[4,5-f]quinoline derivatives: Cooked-food mutagens (pages 2047–2056)

      Alberto D. S. Marques, Chhiu T. Lin, Luiza G. Pereira and Yuji Takahata

      Version of Record online: 21 APR 2010 | DOI: 10.1002/qua.22626

    8. Search for new antimalarial compounds obtained from natural sources by molecular modeling (pages 2057–2066)

      Franco Henrique A. Leite, Alex G. Taranto, Manoelito C. dos Santos Junior, Alexsandro Branco, Martha T. de Araujo and José Walkimar de M. Carneiro

      Version of Record online: 21 APR 2010 | DOI: 10.1002/qua.22712

    9. Homology modeling and molecular dynamics simulation of an alpha methyl coenzyme M reductase from methanogenic archea (pages 2067–2075)

      José Rogério Araújo Silva, Jerônimo Lameira, Priscila P. B. Santana, Artur Silva, Maria Paula Cruz Schneider and Cláudio Nahum Alves

      Version of Record online: 21 APR 2010 | DOI: 10.1002/qua.22607

    10. Resonating valence-bond mechanism for the superconductivity in K3C60 (pages 2088–2093)

      Cristiano C. Bastos, Marconi B. S. Costa and Antonio C. Pavão

      Version of Record online: 10 MAY 2010 | DOI: 10.1002/qua.22689

    11. Solvation of anionic water-soluble porphyrins: A computational study (pages 2094–2100)

      Teobaldo R. Cuya Guizado, Sonia R. W. Louro, Pedro G. Pascutti and Celia Anteneodo

      Version of Record online: 10 MAY 2010 | DOI: 10.1002/qua.22700

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