International Journal of Quantum Chemistry

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Special Issue: Proceedings of the Tenth International Conference on the Applications of Density Functional Theory in Chemistry and Physics—Part II of II

2005

Volume 101, Issue 6

Pages 635–884

Issue edited by: P. Geerlings, F. De Proft, C. Van Alsenoy

  1. II. Contributed Lectures and Posters

    1. Top of page
    2. II. Contributed Lectures and Posters
    1. Density functional theory with finite electric field (pages 666–670)

      P. Umari and Alfredo Pasquarello

      Version of Record online: 5 NOV 2004 | DOI: 10.1002/qua.20324

    2. Optical properties of molecules in solution via hybrid TDDFT/MM simulations (pages 671–682)

      M. Sulpizi, U. F. Röhrig, J. Hutter and U. Rothlisberger

      Version of Record online: 3 NOV 2004 | DOI: 10.1002/qua.20325

    3. DFT study of some aliphatic amines using generalized philicity concept (pages 690–702)

      P. K. Chattaraj, U. Sarkar, R. Parthasarathi and V. Subramanian

      Version of Record online: 1 NOV 2004 | DOI: 10.1002/qua.20334

    4. Density functional theory and quantum similarity (pages 722–732)

      P. Geerlings, G. Boon, C. Van Alsenoy and F. De Proft

      Version of Record online: 22 OCT 2004 | DOI: 10.1002/qua.20329

    5. Trends in the structure and bonding of neutral and charged noble metal clusters (pages 740–745)

      E. M. Fernández, J. M. Soler, I. L. Garzón and L. C. Balbás

      Version of Record online: 22 OCT 2004 | DOI: 10.1002/qua.20331

    6. Oligo[methyl(phenyl)silane] ion–radical conformations calculated by the B3LYP method (pages 746–752)

      Petr Toman, Stanislav Nešpůrek, Jae Won Jang and Cheol Eui Lee

      Version of Record online: 27 OCT 2004 | DOI: 10.1002/qua.20332

    7. DFT study of mixed-valent Mn(II/III) hexacyanide clusters (pages 753–760)

      Claude Daul, Cédrick Rauzy, Silvio Decurtins, Patrick Franz and Andreas Hauser

      Version of Record online: 1 NOV 2004 | DOI: 10.1002/qua.20333

    8. Study of radical defects in crystalline lattices from first-principles molecular dynamics simulations (pages 761–769)

      V. Van Speybroeck, E. Pauwels, F. Stevens, F. Callens and M. Waroquier

      Version of Record online: 3 NOV 2004 | DOI: 10.1002/qua.20335

    9. Bonding properties of the new zintl-phase hydrides (pages 783–792)

      Emilio Orgaz and Andrea Aburto

      Version of Record online: 5 NOV 2004 | DOI: 10.1002/qua.20338

    10. Titanium oxides and silicates as high-κ dielectrics: A first-principles investigation (pages 793–801)

      G.-M. Rignanese, X. Rocquefelte, X. Gonze and Alfredo Pasquarello

      Version of Record online: 3 NOV 2004 | DOI: 10.1002/qua.20339

    11. Molecular impurities in crystals: (ReO4)2− Jahn-Teller ion in KCl (pages 802–806)

      I. Vieito, M. Iglesias, J. M. García-Lastra, J. A. Aramburu and M. Moreno

      Version of Record online: 27 OCT 2004 | DOI: 10.1002/qua.20340

    12. Density functional theory calculations on microscopic aspects of oxygen diffusion in ceria-based materials (pages 826–839)

      Christine Frayret, Antoine Villesuzanne, Michel Pouchard and Samir Matar

      Version of Record online: 13 OCT 2004 | DOI: 10.1002/qua.20343

    13. Density functional theory study on the thermodynamic properties of aminophenols (pages 860–868)

      José R. B. Gomes and Manuel A. V. Ribeiro Da Silva

      Version of Record online: 13 OCT 2004 | DOI: 10.1002/qua.20347

    14. Energy analysis of the chemical bond in group IV and V complexes: A density functional theory study (pages 869–877)

      O. Kh. Poleshchuk, E. L. Shevchenko, V. Branchadell, M. Lein and G. Frenking

      Version of Record online: 13 OCT 2004 | DOI: 10.1002/qua.20348

    15. Structure by theory and experiment: One nationality, two languages (pages 878–884)

      Sarah L. Hinchley, Derek A. Wann and David W. H. Rankin

      Version of Record online: 13 OCT 2004 | DOI: 10.1002/qua.20349

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