International Journal of Quantum Chemistry

Cover image for Vol. 111 Issue 14

15 November 2011

Volume 111, Issue 14

Pages 3453–3992

  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 Elect Structure of Condensed Systems and Clusters
    8. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    9. Properties, Dynamics and Elect Structure of Condensed Systems and Clusters
    10. Theoretical Biochemistry and Biophysics
    11. Book Reviews
    12. Erratum
    1. Another look at the degree-Kirchhoff index (pages 3453–3455)

      José Luis Palacios and José Miguel Renom

      Version of Record online: 3 NOV 2010 | DOI: 10.1002/qua.22725

    2. Electron pair density information measures in atomic systems (pages 3497–3504)

      Robin P. Sagar, Humberto G. Laguna and Nicolais L. Guevara

      Version of Record online: 3 NOV 2010 | DOI: 10.1002/qua.22792

    3. Substituent effect on structure, electron density, and intramolecular hydrogen bonding in nitroso-oxime methane (pages 3505–3516)

      Mehdi Yoosefian, Heidar Raissi, Emad Saleh Nadim, Farzaneh Farzad, Mustapha Fazli, Elham Karimzade and Alireza Nowroozi

      Version of Record online: 26 OCT 2010 | DOI: 10.1002/qua.22793

    4. Theoretical study of hydrogenated tetrahedral aluminum clusters (pages 3548–3555)

      Kazuhide Ichikawa, Yuji Ikeda, Ayumu Wagatsuma, Kouhei Watanabe, Paweł Szarek and Akitomo Tachibana

      Version of Record online: 13 OCT 2010 | DOI: 10.1002/qua.22848

    5. Magnetic excitation and thermodynamics of BaFe2As2 (pages 3565–3570)

      Y. Wang, S. L. Shang, L. Q. Chen and Z. K. Liu

      Version of Record online: 26 OCT 2010 | DOI: 10.1002/qua.22865

    6. Theoretical study on the solvent effect of the nitrosyl cation (NO+) generating reaction (pages 3571–3577)

      Peng Lian, Wei-Peng Lai, Hua-Qiang Cai, Shaojun Qiu, Bo-Zhou Wang, Jian Lv and Yong-Qiang Xue

      Version of Record online: 6 OCT 2010 | DOI: 10.1002/qua.22877

    7. Near-exact supersymmetric partner potentials: Construction and exploitation (pages 3597–3607)

      Neetik Mukherjee, Ranjit K. Pathak and Kamal Bhattacharyya

      Version of Record online: 16 NOV 2010 | DOI: 10.1002/qua.22925

  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 Elect Structure of Condensed Systems and Clusters
    8. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    9. Properties, Dynamics and Elect Structure of Condensed Systems and Clusters
    10. Theoretical Biochemistry and Biophysics
    11. Book Reviews
    12. Erratum
    1. Encapsulation of the interstellar abundant H3+ in a C60 fullerene (pages 3695–3700)

      C. N. Ramachandran and Eli Ruckenstein

      Version of Record online: 22 SEP 2010 | DOI: 10.1002/qua.22842

    2. Ab initio and AIM studies on typical π-type and pseudo-π-type halogen bonds: Comparison with hydrogen bonds (pages 3725–3740)

      Yanli Zeng, Xueying Zhang, Xiaoyan Li, Shijun Zheng and Lingpeng Meng

      Version of Record online: 26 OCT 2010 | DOI: 10.1002/qua.22871

  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 Elect Structure of Condensed Systems and Clusters
    8. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    9. Properties, Dynamics and Elect Structure of Condensed Systems and Clusters
    10. Theoretical Biochemistry and Biophysics
    11. Book Reviews
    12. Erratum
  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 Elect Structure of Condensed Systems and Clusters
    8. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    9. Properties, Dynamics and Elect Structure of Condensed Systems and Clusters
    10. Theoretical Biochemistry and Biophysics
    11. Book Reviews
    12. Erratum
    1. Theoretical investigation on the IR spectra of four-membered silicon oxide ring (pages 3755–3760)

      Byung Jin Mhin, Hyun-Il Seo and Seung-Joon Kim

      Version of Record online: 26 OCT 2010 | DOI: 10.1002/qua.22900

    2. Toward the modeling of the NO2(2A) manifold (pages 3776–3785)

      V. C. Mota, P. J. S. B. Caridade and A. J. C. Varandas

      Version of Record online: 3 NOV 2010 | DOI: 10.1002/qua.22907

    3. Theoretical study on the smallest endohedral metallofullerenes: TM@C20 (TM = Ce and Gd) (pages 3786–3792)

      Julong Wu, Zhicheng Sun, Xiaojun Li, Bing Ma, Maosheng Tian and Shirong Li

      Version of Record online: 26 OCT 2010 | DOI: 10.1002/qua.22908

  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 Elect Structure of Condensed Systems and Clusters
    8. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    9. Properties, Dynamics and Elect Structure of Condensed Systems and Clusters
    10. Theoretical Biochemistry and Biophysics
    11. Book Reviews
    12. Erratum
    1. Kondo-like resonance in ZnO:Eu (pages 3831–3840)

      A. Blanca-Romero, M. Berrondo and J. F. Rivas-Silva

      Version of Record online: 13 OCT 2010 | DOI: 10.1002/qua.22660

  6. Properties, Dynamics and Elect 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 Elect Structure of Condensed Systems and Clusters
    8. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    9. Properties, Dynamics and Elect Structure of Condensed Systems and Clusters
    10. Theoretical Biochemistry and Biophysics
    11. Book Reviews
    12. Erratum
  7. 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 Elect Structure of Condensed Systems and Clusters
    8. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    9. Properties, Dynamics and Elect Structure of Condensed Systems and Clusters
    10. Theoretical Biochemistry and Biophysics
    11. Book Reviews
    12. Erratum
    1. A computational study of aluminum phosphide nanotubes (pages 3851–3855)

      Maryam Mirzaei and Mahmoud Mirzaei

      Version of Record online: 29 JUN 2010 | DOI: 10.1002/qua.22795

    2. Comparative study of XO···ClF and XS···ClF (X = H, CH3, and F) halogen-bonded complexes (pages 3856–3863)

      Qingzhong Li, Bo Jing, Zhenbo Liu, Wenzuo Li, Jianbo Cheng, Baoan Gong and Jiazhong Sun

      Version of Record online: 26 OCT 2010 | DOI: 10.1002/qua.22841

  8. Properties, Dynamics and Elect 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 Elect Structure of Condensed Systems and Clusters
    8. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    9. Properties, Dynamics and Elect Structure of Condensed Systems and Clusters
    10. Theoretical Biochemistry and Biophysics
    11. Book Reviews
    12. Erratum
  9. 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. Properties, Dynamics and Elect Structure of Condensed Systems and Clusters
    8. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    9. Properties, Dynamics and Elect Structure of Condensed Systems and Clusters
    10. Theoretical Biochemistry and Biophysics
    11. Book Reviews
    12. Erratum
    1. Theoretical studies on the structural rearrangement of ligand binding pocket in human vitamin D receptor (pages 3928–3937)

      Jinhu Wang, Ke Tang, Qianqian Hou, Xueli Cheng, Yongjun Liu and Chengbu Liu

      Version of Record online: 26 OCT 2010 | DOI: 10.1002/qua.22774

  10. Book Reviews

    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 Elect Structure of Condensed Systems and Clusters
    8. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    9. Properties, Dynamics and Elect Structure of Condensed Systems and Clusters
    10. Theoretical Biochemistry and Biophysics
    11. Book Reviews
    12. Erratum
    1. Book review (page 3991)

      Xue Li

      Version of Record online: 6 OCT 2010 | DOI: 10.1002/qua.22801

  11. Erratum

    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 Elect Structure of Condensed Systems and Clusters
    8. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    9. Properties, Dynamics and Elect Structure of Condensed Systems and Clusters
    10. Theoretical Biochemistry and Biophysics
    11. Book Reviews
    12. Erratum
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