International Journal of Quantum Chemistry

Cover image for International Journal of Quantum Chemistry

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

2008

Volume 108, Issue 13

Pages 2305–2627

Issue edited by: Sylvio Canuto, Carlos E. Bielchowsky

    1. Quantum reactive study of a potential energy surface obtained via genetic algorithm (pages 2306–2311)

      Lucas R. Salviano, Geraldo M. E Silva, João B. L. Martins and Ricardo Gargano

      Article first published online: 26 FEB 2008 | DOI: 10.1002/qua.21619

    2. Quantum Monte Carlo and genetic algorithm study of the potential energy surface of the Hmath image molecule (pages 2318–2325)

      Geraldo M. e Silva, Ricardo Gargano, Washington B. da Silva, Luiz F. Roncaratti and Paulo H. Acioli

      Article first published online: 26 FEB 2008 | DOI: 10.1002/qua.21599

    3. Time-dependent DFT-PCM investigation of the photophysics of ESIPT-exhibiting benzazole dyes (pages 2334–2339)

      Rodrigo Sebastian Iglesias, Leandra Franciscato Campo, Fabiano Severo Rodembusch and Valter Stefani

      Article first published online: 20 JUN 2008 | DOI: 10.1002/qua.21700

    4. Effects of wave function modifications on calculated H[BOND]C and C[TRIPLE BOND]C stretching frequencies (pages 2374–2385)

      Kelson C. Lopes, Wallace D. Fragoso, Mozart N. Ramos, Arquimedes M. Pereira and Regiane C. M. U. Araújo

      Article first published online: 2 APR 2008 | DOI: 10.1002/qua.21658

    5. Rovibrational energies and spectroscopic constants of the Hmath image system in the electronic states 1Sσ, 7iσ, 5fπ, 5gπ, 6iπ, and 6iϕ (pages 2398–2402)

      Alessandra S. Kiametis, Fábio M. Vieira, A. L. A. Fonseca, Geraldo M. e Silva and Ricardo Gargano

      Article first published online: 20 JUN 2008 | DOI: 10.1002/qua.21735

    6. Combined 13C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A (pages 2408–2416)

      Sergio de Lazaro, Francinete Ramos Campos, Edson Rodrigues-Fo, Andersson Barison, Cristina Daolio, Antonio G. Ferreira, Victor Polo, Elson Longo and Juan Andrés

      Article first published online: 20 JUN 2008 | DOI: 10.1002/qua.21699

    7. Dynamics of photoexcitations with interchain coupling in conjugated polymers (pages 2442–2447)

      Pedro Henrique de Oliveira Neto, Wiliam Ferreira da Cunha, Ricardo Gargano and Geraldo Magela e Silva

      Article first published online: 13 JUN 2008 | DOI: 10.1002/qua.21650

    8. Temperature effects on polaron stability in polyacetylene (pages 2448–2453)

      Wiliam Ferreira da Cunha, Pedro Henrique de Oliveira Neto, Ricardo Gargano and Geraldo Magela e Silva

      Article first published online: 14 JUL 2008 | DOI: 10.1002/qua.21798

    9. Koopmans' approximation applied in atoms and diatomic molecules using the diffusion quantum Monte Carlo method (pages 2459–2466)

      Wagner Fernando Delfino Angelotti, Lívia Streit, André Luiz Da Fonseca and Rogério Custodio

      Article first published online: 2 APR 2008 | DOI: 10.1002/qua.21667

    10. DFT/PCM investigation of the Mn(II) chemical speciation in aqueous solution (pages 2467–2475)

      Heitor Avelino de Abreu, Luciana Guimarães and Hélio Anderson Duarte

      Article first published online: 13 JUN 2008 | DOI: 10.1002/qua.21707

    11. DFT study for the reactions of H atoms with CH3OH and C2H5OH (pages 2476–2485)

      Edson F. V. Carvalho, Alessandra N. Barauna, Francisco B. C. Machado and Orlando Roberto-Neto

      Article first published online: 20 JUN 2008 | DOI: 10.1002/qua.21657

    12. Atomic basis sets optimization using the generalized simulated annealing approach: New basis sets for the first row elements (pages 2486–2498)

      M. D. De Andrade, M. A. C. Nascimento, K. C. Mundim, A. M. C. Sobrinho and L. A. C. Malbouisson

      Article first published online: 10 JUL 2008 | DOI: 10.1002/qua.21666

    13. Chain length effects on nonlinear excitation transitions in trans-polyacetylene (pages 2507–2511)

      Pedro Henrique de Oliveira Neto, Wiliam Ferreira da Cunha, Ricardo Gargano and Geraldo Magela e Silva

      Article first published online: 20 JUN 2008 | DOI: 10.1002/qua.21649

    14. Electronic structure of CuXy (X = B, C, N, O, F; y = 0, +1, −1) (pages 2512–2522)

      Luiz Fernando A. Ferrão, Orlando Roberto-Neto and Francisco B. C. Machado

      Article first published online: 20 JUN 2008 | DOI: 10.1002/qua.21733

    15. Study of the structure-activity relationship for theoretical molecular descriptors using density functional theory and chemometric methods in cannabinoid metabolites (pages 2530–2539)

      Tânia B. e Silva, Mariano A. Pereira, Valéria S. Malta, Edson S. Bento, Miguel A. San-Miguel, Roberta L. Ziolli, João B. L. Martins, Andre Sih and Carlton A. Taft

      Article first published online: 20 MAY 2008 | DOI: 10.1002/qua.21696

    16. Molecular properties calculations using the q-integral method (pages 2540–2549)

      Heibbe C. B. de Oliveira, Cristiano S. Esteves, Ricardo Gargano, Marco A. Chaer Do Nascimento, Luiz A. C. Malbouisson and Kleber C. Mundim

      Article first published online: 27 MAY 2008 | DOI: 10.1002/qua.21706

    17. Crystal structure and theoretical study of IR and 1H and 13C NMR spectra of cordatin, a natural product with antiulcerogenic activity (pages 2564–2575)

      Davi S. B. Brasil, Cláudio N. Alves, Giselle M. S. P. Guilhon, Adolfo H. Muller, Ricardo de S. Secco, Gabriel Peris and Rosa Llusar

      Article first published online: 20 JUN 2008 | DOI: 10.1002/qua.21673

    18. Molecular modeling of the inhibition of enzyme PLA2 from snake venom by dipyrone and 1-phenyl-3-methyl-5-pyrazolone (pages 2576–2585)

      S. L. Da Silva, M. Comar Jr., K. M. T. Oliveira, J. S. Chaar, E. R. M. Bezerra, A. K. Calgarotto, P. A. Baldasso, C. L. Veber, J. A. F. P. Villar, A. R. M. Oliveira and S. Marangoni

      Article first published online: 20 JUN 2008 | DOI: 10.1002/qua.21656

    19. Molecular one-electron properties using the multireference Hartree–Fock CI method (pages 2595–2602)

      A. M. C. Sobrinho, M. A. C. Nascimento, M. D. de Andrade and L. A. C. Malbouisson

      Article first published online: 20 JUN 2008 | DOI: 10.1002/qua.21672

    20. Computational study of the solvation of protoporphyrin IX and its Fe2+ complex (pages 2603–2607)

      Teobaldo Cuya Guizado, Samuel da Rocha Pita, Sonia R. Wanderley Louro and Pedro Geraldo Pascutti

      Article first published online: 13 JUN 2008 | DOI: 10.1002/qua.21695

    21. Studies of molecular docking between fibroblast growth factor and heparin using generalized simulated annealing (pages 2608–2614)

      Samuel Silva da Rocha Pita, Tácio Vinício Amorim Fernandes, Ernesto Raul Caffarena and Pedro Geraldo Pascutti

      Article first published online: 19 JUN 2008 | DOI: 10.1002/qua.21731

SEARCH

SEARCH BY CITATION