International Journal of Quantum Chemistry

Cover image for Vol. 111 Issue 5

April 2011

Volume 111, Issue 5

Pages 915–1126

  1. Theoretical and Computational Developments

    1. Top of page
    2. Theoretical and Computational Developments
    3. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    4. Properties, Dynamics and Electronic Structure of Atoms and Molecules
    5. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    6. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    7. Properties, Dynamics and Electronic Structure of Condensed Systems and Clusters
    1. A DFT study of acetonitrile adsorption and decomposition on the TiO2 (110) surface (pages 915–922)

      Xiu-Juan Zou, Kai Ning Ding, Yong Fan Zhang and Jun Qian Li

      Article first published online: 14 JAN 2010 | DOI: 10.1002/qua.22454

    2. Electron impact ionization in K-, L-, and M-shells of atomic targets (pages 923–936)

      M. A. R. Patoary, M. Alfaz Uddin, A. K. F. Haque, M. Shahjahan, A. K. Basak and B. C. Saha

      Article first published online: 30 DEC 2009 | DOI: 10.1002/qua.22456

    3. Quantitative evaluation of catalytic effect of metal chlorides on the decomposition reaction of NaAlH4 (pages 950–960)

      Hiroshi Hirate, Yuki Saito, Ippei Nakaya, Hiroshi Sawai, Hiroshi Yukawa, Masahiko Morinaga and Hiromi Nakai

      Article first published online: 27 JAN 2010 | DOI: 10.1002/qua.22459

    4. Adaptive smearing for Brillouin zone integration (pages 1025–1030)

      Torbjörn Björkman and Oscar Grånäs

      Article first published online: 5 JAN 2010 | DOI: 10.1002/qua.22476

  2. Properties, Dynamics, and Electronic Structure of Atoms and Molecules

    1. Top of page
    2. Theoretical and Computational Developments
    3. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    4. Properties, Dynamics and Electronic Structure of Atoms and Molecules
    5. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    6. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    7. Properties, Dynamics and Electronic Structure of Condensed Systems and Clusters
    1. A study of aromatic three membered rings (pages 1031–1038)

      Hong-Jian Wang, Paul v. R. Schleyer, Judy I. Wu, Yan Wang and Hai-Jun Wang

      Article first published online: 5 JAN 2010 | DOI: 10.1002/qua.22453

  3. Properties, Dynamics and Electronic Structure of Atoms and Molecules

    1. Top of page
    2. Theoretical and Computational Developments
    3. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    4. Properties, Dynamics and Electronic Structure of Atoms and Molecules
    5. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    6. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    7. Properties, Dynamics and Electronic Structure of Condensed Systems and Clusters
  4. Properties, Dynamics, and Electronic Structure of Atoms and Molecules

    1. Top of page
    2. Theoretical and Computational Developments
    3. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    4. Properties, Dynamics and Electronic Structure of Atoms and Molecules
    5. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    6. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    7. Properties, Dynamics and Electronic Structure of Condensed Systems and Clusters
    1. Quantum chemistry study on the mechanism of the reaction between ozone and 2,3,7,8-TCDD (pages 1081–1091)

      Zhengcheng Wen, Zhihua Wang, Jiangrong Xu, Junhu Zhou and Kefa Cen

      Article first published online: 29 JUN 2010 | DOI: 10.1002/qua.22623

  5. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters

    1. Top of page
    2. Theoretical and Computational Developments
    3. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    4. Properties, Dynamics and Electronic Structure of Atoms and Molecules
    5. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    6. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    7. Properties, Dynamics and Electronic Structure of Condensed Systems and Clusters
  6. Properties, Dynamics and Electronic Structure of Condensed Systems and Clusters

    1. Top of page
    2. Theoretical and Computational Developments
    3. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    4. Properties, Dynamics and Electronic Structure of Atoms and Molecules
    5. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    6. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    7. Properties, Dynamics and Electronic Structure of Condensed Systems and Clusters
    1. Theoretical investigation of solvent effects on tautomeric equilibrium of 2-diazo-4,6-dinitrophenol (pages 1115–1126)

      Yan Liu, Hongchen Du, Guixiang Wang, Xuedong Gong, Lianjun Wang and Heming Xiao

      Article first published online: 14 JAN 2010 | DOI: 10.1002/qua.22468

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