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

      Version of Record online: 8 NOV 2002 | DOI: 10.1002/qua.10388

    2. Structures and vibrations of V3O and V3O: A density functional study (pages 317–320)

      Patrizia Calaminici and Andreas M. Köster

      Version of Record online: 18 DEC 2002 | DOI: 10.1002/qua.10391

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

      Kazuo Tsumuraya, Takatoshi Nagano, Haruki Eguchi and Hiroyuki Takenaka

      Version of Record online: 7 NOV 2002 | DOI: 10.1002/qua.10396

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

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

      Version of Record 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

      Version of Record 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

      Version of Record 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

      Version of Record online: 25 NOV 2002 | DOI: 10.1002/qua.10458

    4. DFT study of the electronic structure and Jahn–Teller effect of tetrabromomethane cation (pages 414–417)

      Beatriz Miguel and José Manuel García de la Vega

      Version of Record online: 18 NOV 2002 | DOI: 10.1002/qua.10410

  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

      Version of Record 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

      Version of Record 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

      Version of Record online: 7 NOV 2002 | DOI: 10.1002/qua.10420

    3. Breathing modes of 2-D quantum dots with elliptical shape in magnetic fields (pages 483–489)

      Llorenç Serra, Antonio Puente and Enrico Lipparini

      Version of Record online: 8 NOV 2002 | DOI: 10.1002/qua.10439

    4. Density functional theory application to double quantum dots: Influence of mismatch on the addition energy spectra of vertical diatomic artificial molecules (pages 498–503)

      D. G. Austing, S. Sasaki, K. Muraki, K. Ono, S. Tarucha, M. Barranco, A. Emperador, M. Pi and F. Garcias

      Version of Record online: 9 DEC 2002 | DOI: 10.1002/qua.10453

    5. Ab initio electrical conductance of a molecular wire (pages 524–532)

      Roi Baer and Daniel Neuhauser

      Version of Record online: 18 DEC 2002 | DOI: 10.1002/qua.10449

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