International Journal of Quantum Chemistry

Cover image for Vol. 111 Issue 10

15 August 2011

Volume 111, Issue 10

Pages 2171–2475

  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. Theoretical Biochemistry and Biophysics
  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. Theoretical Biochemistry and Biophysics
  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. Theoretical Biochemistry and Biophysics
    1. Half rotations leading to retention of stereochemistry in epoxide ring opening by selenocyanate ion: Insights from DFT modeling (pages 2317–2323)

      Anbarasan Kalaiselvan, Kaliappan Muthukumar, Dhurairajan Senthilnathan, Pascale Maldivi and Ponnambalam Venuvanalingam

      Article first published online: 23 FEB 2010 | DOI: 10.1002/qua.22514

  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. Theoretical Biochemistry and Biophysics
    1. A density functional theory study on diazotization and nitration of 3,5-diamino-1,2,4-triazole (pages 2332–2339)

      Peng Lian, Wei-Peng Lai, Bo-Zhou Wang, Zhong-Xue Ge and Yong-Qiang Xue

      Article first published online: 16 FEB 2010 | DOI: 10.1002/qua.22517

    2. Electronic structures and spectra of symmetric meso-substituted porphyrin: DFT and TDDFT—PCM investigations (pages 2340–2351)

      Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha, Hitoshi Nejo, Hiroshi Mizuseki and Yoshiyuki Kawazoe

      Article first published online: 7 APR 2010 | DOI: 10.1002/qua.22519

    3. The nature and magnitude of specific halogen bonds between iodo-perfluorobenzene and heterocyclic systems (pages 2352–2358)

      Junming Lu, Bo Zhang, Qingming Deng, Jinan Wang, Yunxiang Lu and Weiliang Zhu

      Article first published online: 2 MAR 2010 | DOI: 10.1002/qua.22520

  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. Theoretical Biochemistry and Biophysics
    1. Theoretical study on the interaction of neutral and charged Tin (n = 1–7) clusters with one oxygen molecule (pages 2416–2427)

      Lu-Jie Cao, Hong-Qi Ai, Li-Ming Zheng, Su-Na Wang, Mei-Juan Zhou, Ji-Feng Liu and Chong Zhang

      Article first published online: 2 MAR 2010 | DOI: 10.1002/qua.22526

    2. Density functional study of AgnPd and AgnPdH clusters (pages 2428–2435)

      Shuang Zhao, Yunlai Ren, Yunli Ren, Jianji Wang and Weiping Yin

      Article first published online: 16 MAR 2010 | DOI: 10.1002/qua.22535

    3. A new insight on the role of Mg in calcite (pages 2436–2443)

      Arvids Stashans and Gaston Chamba

      Article first published online: 16 MAR 2010 | DOI: 10.1002/qua.22538

  6. Theoretical Biochemistry and Biophysics

    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. Theoretical Biochemistry and Biophysics

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