International Journal of Quantum Chemistry

Cover image for International Journal of Quantum Chemistry

Special Issue: Proceedings of the Ninth International Conference on the Application of the Density Functional Theory to Chemistry and Physics—Part II

2003

Volume 91, Issue 3

Pages 277–532

Issue edited by: J. A. Alonso, S. B. Trickey

  1. Applications to Chemistry

    1. Top of page
    2. Applications to Chemistry
    3. Application to Chemistry
    4. Applications to Chemistry
    5. Application to Chemistry
    6. Applications to Chemistry
    1. Effective crystal potential from electronegativity viewpoint (pages 311–316)

      Andrzej Koleżyński, Wiesław S. Ptak and Katarzyna Tkacz-Śmiech

      Article first published online: 8 NOV 2002 | DOI: 10.1002/qua.10388

    2. Optimized structures of Si28 and Ba@Si28 clusters: Ab initio study (pages 328–332)

      Kazuo Tsumuraya, Takatoshi Nagano, Haruki Eguchi and Hiroyuki Takenaka

      Article first published online: 7 NOV 2002 | DOI: 10.1002/qua.10396

    3. Conformational study of the vinylphosphonic acid and derivatives (pages 333–338)

      Salama Omar, Raúl Gonzalez-Jonte and José Manuel Garciá de la Vega

      Article first published online: 7 NOV 2002 | DOI: 10.1002/qua.10400

  2. Application to Chemistry

    1. Top of page
    2. Applications to Chemistry
    3. Application to Chemistry
    4. Applications to Chemistry
    5. Application to Chemistry
    6. Applications to Chemistry
  3. Applications to Chemistry

    1. Top of page
    2. Applications to Chemistry
    3. Application to Chemistry
    4. Applications to Chemistry
    5. Application to Chemistry
    6. Applications to Chemistry
    1. Density functional study of the redox processes in subphthalocyanines (pages 369–375)

      V. R. Ferro, L. A. Poveda, C. G. Claessens, R. H. González-Jonte and J. M. García de la Vega

      Article first published online: 18 NOV 2002 | DOI: 10.1002/qua.10408

    2. Generalized spin density functional study of radical reactions (pages 376–383)

      S. Yamanaka, T. Ohsaku, D. Yamaki and K. Yamaguchi

      Article first published online: 7 NOV 2002 | DOI: 10.1002/qua.10403

    3. Ab initio study on elementary radical reactions in coke formation (pages 384–388)

      V. Van Speybroeck, D. Van Neck, M. Waroquier, S. Wauters, M. Saeys and G. B. Marin

      Article first published online: 25 NOV 2002 | DOI: 10.1002/qua.10458

  4. Application to Chemistry

    1. Top of page
    2. Applications to Chemistry
    3. Application to Chemistry
    4. Applications to Chemistry
    5. Application to Chemistry
    6. Applications to Chemistry
  5. Applications to Chemistry

    1. Top of page
    2. Applications to Chemistry
    3. Application to Chemistry
    4. Applications to Chemistry
    5. Application to Chemistry
    6. Applications to Chemistry
    1. DFT study of ionization potentials for aza-substituted aromatic rings (pages 432–437)

      Laura Barrio, Javier Catalán and José L. G. de Paz

      Article first published online: 18 NOV 2002 | DOI: 10.1002/qua.10415

    1. DFT study of methanol conversion to hydrocarbons in a zeolite catalyst (pages 467–473)

      Jan Andzelm, Niranjan Govind, George Fitzgerald and Amitesh Maiti

      Article first published online: 18 DEC 2002 | DOI: 10.1002/qua.10417

    2. General computational strategy to study polymerization reactions at aluminum-based catalysts (pages 474–482)

      Giovanni Talarico, Vincenzo Barone, Laurent Joubert and Carlo Adamo

      Article first published online: 7 NOV 2002 | DOI: 10.1002/qua.10420

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