International Journal of Quantum Chemistry

Cover image for International Journal of Quantum Chemistry

Special Issue: Proceedings of the XI Brazilian Symposium on Theoretical Chemistry—Part II


Volume 95, Issue 3

Pages 205–343

Issue edited by: Yves G. Smeyers, Wagner B. De Almeida

    1. MRSDCI study of the two lower-lying doublet electronic states of the BeB, MgB, and CaB molecules (pages 205–212)

      Marina Pelegrini, Orlando Roberto-Neto and Francisco B. C. Machado

      Version of Record online: 26 JUN 2003 | DOI: 10.1002/qua.10673

    2. Polyacetylene as a qubit system (pages 224–229)

      Andre Elvas Pereira Da Silva and Geraldo Magela E Silva

      Version of Record online: 18 JUL 2003 | DOI: 10.1002/qua.10677

    3. Insulator-to-metal transition on polyselenophene (pages 230–236)

      Nei Marçal and Bernardo Laks

      Version of Record online: 30 JUL 2003 | DOI: 10.1002/qua.10678

    4. Combined computational and chemometric study of 1H-indole-3-acetic acid (pages 237–251)

      Rudolf Kiralj and Márcia M. C. Ferreira

      Version of Record online: 22 AUG 2003 | DOI: 10.1002/qua.10693

    5. Elastic and rotational excitation cross sections for electron–nitrous oxide collisions (pages 260–266)

      M.-T. Lee, I. Iga, L. M. Brescansin and L. E. Machado

      Version of Record online: 5 AUG 2003 | DOI: 10.1002/qua.10679

    6. Influence of nonbonded interactions in the kinetics of formation of chalcogenol esters from chalcogenoacetylenes (pages 267–273)

      Teodorico C. Ramalho, Tales L. C. Martins, Luiz Eduardo, Pizarro Borges and José Daniel Figueroa-Villar

      Version of Record online: 15 JUL 2003 | DOI: 10.1002/qua.10680

    7. The use of neural networks for fitting potential energy surfaces: A comparative case study for the Hmath image molecule (pages 281–288)

      T. M. Rocha Filho, Z. T. Oliveira Jr., L. A. C. Malbouisson, R. Gargano and J. J. Soares Neto

      Version of Record online: 20 AUG 2003 | DOI: 10.1002/qua.10696

    8. A QM/MM hybrid simulation of 5-hydroxytryptophan in solution (pages 289–294)

      M. S. Amaral, M. Loos and A. S. Ito

      Version of Record online: 22 JUL 2003 | DOI: 10.1002/qua.10697

    9. Ab initio potentials for weakly interacting systems: Homonuclear rare gas dimers (pages 303–312)

      Eduardo F. Laschuk, Márcio M. Martins and Stefano Evangelisti

      Version of Record online: 13 AUG 2003 | DOI: 10.1002/qua.10738

    10. Conformational analysis and electronic interactions of 2-thiosubstituted cyclohexanones by semiempirical method PM3 (pages 313–321)

      Luciano Emerich Faria, Claudio Luis Donnici and Júlio César Dias Lopes

      Version of Record online: 6 AUG 2003 | DOI: 10.1002/qua.10699

    11. Hyperconjugation effects of hydroxyl and amine groups on chemical shifts of neighboring carbon nuclei (pages 322–328)

      José Walkimar De M. Carneiro, Jacques F. Dias, José Glauco R. Tostes, Peter R. Seidl and Carlton A. Taft

      Version of Record online: 5 AUG 2003 | DOI: 10.1002/qua.10760