International Journal of Quantum Chemistry

Cover image for International Journal of Quantum Chemistry

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

2006

Volume 106, Issue 13

Pages 2551–2817

Issue edited by: Sylvio Canuto, Alfredo Arnóbio Da Gama

    1. Preface: Proceedings of the XIII Brazilian Symposium of Theoretical Chemistry (page 2551)

      Sylvio Canuto and Alfredo Arnóbio Da Gama

      Version of Record online: 15 JUN 2006 | DOI: 10.1002/qua.21142

    2. Photoionization of C2F4 in the VUV region (pages 2552–2557)

      A. S. Dos Santos, L. M. Brescansin, M.-T. Lee and L. E. Machado

      Version of Record online: 15 FEB 2006 | DOI: 10.1002/qua.20954

    3. First principles study of 1,2-dichlorobenzene adsorption on metallic carbon nanotubes (pages 2558–2563)

      Solange B. Fagan, E. C. Girão, J. Mendes Filho and A. G. Souza Filho

      Version of Record online: 15 FEB 2006 | DOI: 10.1002/qua.20962

    4. Theoretical electronic spectra of 2-aminopurine in vapor and in water (pages 2564–2577)

      Antonio Carlos Borin, Luis Serrano-Andrés, Valdemir Ludwig, Kaline Coutinho and Sylvio Canuto

      Version of Record online: 28 MAR 2006 | DOI: 10.1002/qua.20967

    5. Quark–boson molecular orbital calculations (pages 2578–2580)

      Antonio C. Pavão and Joacy V. Ferreira

      Version of Record online: 26 JUN 2006 | DOI: 10.1002/qua.21078

    6. DFT calculation of core-electron binding energies of pyrimidine and purine bases (pages 2581–2586)

      Yuji Takahata, Andre K. Okamoto and Delano P. Chong

      Version of Record online: 28 MAR 2006 | DOI: 10.1002/qua.20993

    7. Determination of electronic energy levels for the heteromolecular ions HeH2+, LiH3+, and BeH4+ from the Hamilton–Jacobi equation (pages 2587–2596)

      J. A. Campos, D. L. Nascimento, D. T. Cavalcante, A. L. A. Fonseca and A. O. C. Nunes

      Version of Record online: 17 APR 2006 | DOI: 10.1002/qua.21015

    8. Investigation of the Nile Red spectra by semi-empirical calculations and spectrophotometric measurements (pages 2624–2632)

      Lauro C. Dias Jr., Rogério Custodio and Francisco B. T. Pessine

      Version of Record online: 17 MAY 2006 | DOI: 10.1002/qua.21008

    9. Conformational and vibrational study of di-n-butyl and di-sec-butylphosphonates by MM/QM method (pages 2633–2642)

      Alexandre N. M. Carauta, José Walkimar De M. Carneiro and Claudio A. Téllez Soto

      Version of Record online: 28 JUN 2006 | DOI: 10.1002/qua.21081

    10. Fitting potential energy surface of reactive systems via genetic algorithm (pages 2650–2657)

      Wiliam Ferreira Da Cunha, Luiz Fernando Roncaratti, Ricardo Gargano and Geraldo Magela E Silva

      Version of Record online: 17 APR 2006 | DOI: 10.1002/qua.21019

    11. MRCI study of the photoelectron spectrum of GeC and GeSi and their GeC+ and GeSi+ ions (pages 2677–2688)

      Leonardo T. Ueno, L. R. Marim, A. Dal Pino Jr. and Francisco B. C. Machado

      Version of Record online: 23 JUN 2006 | DOI: 10.1002/qua.21069

    12. Molecular dynamics simulations of a set of isoniazid derivatives bound to InhA, the enoyl-acp reductase from M. tuberculosis (pages 2689–2699)

      Kerly F. M. Pasqualoto, Márcia M. C. Ferreira, Osvaldo A. Santos-Filho and Anton J. Hopfinger

      Version of Record online: 22 JUN 2006 | DOI: 10.1002/qua.21055

    13. GSA algorithm applied to electronic structure II: UHF-GSA method (pages 2700–2705)

      Micael Dias De Andrade, Marco Nascimento, Kleber Mundim and Luiz Malbouisson

      Version of Record online: 23 JUN 2006 | DOI: 10.1002/qua.21080

    14. Theoretical and experimental study of aparisthman: A natural product with anti-ulcer activity (pages 2706–2713)

      D. S. B. Brasil, R. Y. O. Moreira, A. H. Müller and C. N. Alves

      Version of Record online: 23 JUN 2006 | DOI: 10.1002/qua.21031

    15. Theoretical study of cooperative effects in the homo- and heteromeric hydrogen bond chains (HCN)n[BOND]HF with n = 1, 2, and 3 (pages 2714–2722)

      Regiane C. M. U. Araújo, Verneck M. Soares, Boaz G. Oliveira, Kelson C. Lopes, Elizete Ventura, Silmar A. Do Monte, Otávio L. Santana, Antônio B. Carvalho and Mozart N. Ramos

      Version of Record online: 26 JUN 2006 | DOI: 10.1002/qua.21132

    16. Macromolecular properties from light-scattering experimental data using linear inverse problem theory (pages 2731–2736)

      Luciano S. Virtuoso, Rita C. O. Sebastião, João P. Braga and Luis H. M. Da Silva

      Version of Record online: 15 JUN 2006 | DOI: 10.1002/qua.21036

    17. One-electron properties using a CI method based on multiple Hartree–Fock solutions (pages 2772–2778)

      L. A. C. Malbouisson, M. G. R. Martins and N. Makiuchi

      Version of Record online: 20 JUN 2006 | DOI: 10.1002/qua.21035

    18. Adapted relativistic prolapse-free Gaussian basis sets for closed shell atoms up to nobelium and to be used with the uniform sphere nucleus model (pages 2790–2803)

      Luiz Guilherme M. De Macedo, Roberto L. A. Haiduke, Moacyr Comar Jr. and Albérico B. F. Da Silva

      Version of Record online: 23 JUN 2006 | DOI: 10.1002/qua.21076

    19. Hydrogen bonds between hydrogen fluoride and aromatic azines: An ab initio study (pages 2811–2817)

      Victor H. Rusu, Mozart N. Ramos and João Bosco P. Da Silva

      Version of Record online: 28 JUN 2006 | DOI: 10.1002/qua.21084

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