International Journal of Quantum Chemistry

Cover image for International Journal of Quantum Chemistry

Special Issue: Proceedings from the Sixth Congress of the International Society for Theoretical Chemical Physics (ISTCP-VI)

15 November 2009

Volume 109, Issue 14

Pages 3143–3504

Issue edited by: Yan Alexander Wang, Erkki J. Brändas, Jean Maruani

    1. You have free access to this content
      Preface (pages 3143–3144)

      Yan Alexander Wang, Erkki J. Brändas and Jean Maruani

      Version of Record online: 6 JUL 2009 | DOI: 10.1002/qua.22380

    2. You have free access to this content
  1. Theories

    1. Top of page
    2. Theories
    3. Methods
    4. Properties
    5. Processes
    6. Materials
    7. Biosystems
    1. Are the unconventional density variations really unconventional? (pages 3199–3216)

      Yu Adam Zhang and Yan Alexander Wang

      Version of Record online: 10 AUG 2009 | DOI: 10.1002/qua.22330

  2. Methods

    1. Top of page
    2. Theories
    3. Methods
    4. Properties
    5. Processes
    6. Materials
    7. Biosystems
    1. Improving reptation quantum Monte Carlo (pages 3229–3234)

      Wai Kong Yuen, Daniel G. Oblinsky, Robert D. Giacometti and Stuart M. Rothstein

      Version of Record online: 14 APR 2009 | DOI: 10.1002/qua.22134

    2. Calibration of new model core potentials for main group elements (pages 3235–3245)

      Tao Zeng, Hirotoshi Mori, Eisaku Miyoshi and Mariusz Klobukowski

      Version of Record online: 19 MAY 2009 | DOI: 10.1002/qua.22120

    3. BS DFT and BS HDFT studies of Cr[BOND]Cr sextuple bond from the viewpoint of electron correlation effects (pages 3315–3324)

      Yasutaka Kitagawa, Yasuyuki Nakanishi, Toru Saito, Takashi Kawakami, Mitsutaka Okumura and Kizashi Yamaguchi

      Version of Record online: 19 FEB 2009 | DOI: 10.1002/qua.21953

  3. Properties

    1. Top of page
    2. Theories
    3. Methods
    4. Properties
    5. Processes
    6. Materials
    7. Biosystems
    1. Optimized perturbation theory scheme for calculating the interatomic potentials and hyperfine lines shift for heavy atoms in the buffer inert gas (pages 3325–3329)

      S. V. Malinovskaya, A. V. Glushkov, O. Yu. Khetselius, A. A. Svinarenko, E. V. Mischenko and T. A. Florko

      Version of Record online: 23 JUN 2009 | DOI: 10.1002/qua.22352

    2. NMR shifts for polycyclic aromatic hydrocarbons from first-principles (pages 3336–3342)

      T. Thonhauser, Davide Ceresoli and Nicola Marzari

      Version of Record online: 6 MAR 2009 | DOI: 10.1002/qua.21941

    3. Orbital-dependent magnetic properties of molecular cluster containing high-spin Co(II) ions (pages 3368–3378)

      Fan Wang, Fei Zhao, Bing-Wu Wang, Ming-Wei Wang, Yuan-Zhu Zhang, Wei Wang, Song Gao and Zhi-Da Chen

      Version of Record online: 19 MAY 2009 | DOI: 10.1002/qua.22137

    4. On the origin of the trans-influence in square planar d8-complexes: A theoretical study (pages 3379–3386)

      Mariusz P. Mitoraj, Hongjuan Zhu, Artur Michalak and Tom Ziegler

      Version of Record online: 16 OCT 2008 | DOI: 10.1002/qua.21910

  4. Processes

    1. Top of page
    2. Theories
    3. Methods
    4. Properties
    5. Processes
    6. Materials
    7. Biosystems
    1. Core repulsion effects in alkali trimers (pages 3387–3398)

      R. Guérout, P. Soldán, M. Aymar, J. Deiglmayr and O. Dulieu

      Version of Record online: 23 JUN 2009 | DOI: 10.1002/qua.22304

    2. Generation of an isolated sub-100 attosecond pulse in a two-color laser field (pages 3410–3415)

      Ya-Hui Guo, Rui-Feng Lu, Ke-Li Han and Guo-Zhong He

      Version of Record online: 14 MAY 2009 | DOI: 10.1002/qua.22168

    3. Laser control of photodissociation process in diatomic molecule (pages 3416–3422)

      A. Tawada, K. Sugimori, M. Sano, S. Taniguchi, H. Nagao and K. Nishikawa

      Version of Record online: 14 MAY 2009 | DOI: 10.1002/qua.22162

  5. Materials

    1. Top of page
    2. Theories
    3. Methods
    4. Properties
    5. Processes
    6. Materials
    7. Biosystems
    1. Ab initio studies of vacancy-defected fullerenes and single-walled carbon nanotubes (pages 3441–3456)

      Lei Vincent Liu, Wei Quan Tian and Yan Alexander Wang

      Version of Record online: 23 JUL 2009 | DOI: 10.1002/qua.22298

    2. The role of gold adatoms in self-assembled monolayers of thiol on Au(111) (pages 3466–3472)

      Edmanuel Torres, P.Ulrich Biedermann and Alexander T. Blumenau

      Version of Record online: 25 FEB 2009 | DOI: 10.1002/qua.22055

    3. Electrodynamical and quantum-chemical approaches to modeling the electrochemical and catalytic processes on metals, metal alloys, and semiconductors (pages 3473–3481)

      A. V. Glushkov, P. A. Kondratenko, Ya. I. Lepikh, A. P. Fedchuk, L. Lovett and A. A. Svinarenko

      Version of Record online: 23 JUN 2009 | DOI: 10.1002/qua.22338

  6. Biosystems

    1. Top of page
    2. Theories
    3. Methods
    4. Properties
    5. Processes
    6. Materials
    7. Biosystems

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