International Journal of Quantum Chemistry

Cover image for Vol. 112 Issue 3

5 February 2012

Volume 112, Issue 3

Pages 647–940

  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 Condensed Systems and Clusters
    5. Theoretical Biochemistry and Biophysics
    6. Regular Submission – Theoretical Biochemistry and Biophysics
    7. Theoretical Biochemistry and Biophysics
    8. Book Reviews
    9. Erratum
    1. Charge transport and optical properties of discotic liquid crystalline molecules THDDP and substituted THDP (pages 713–723)

      Govindarajan Saranya, Nachimuthu Santhanamoorthi, Ponmalai Kolandaivel and Kittusamy Senthilkumar

      Article first published online: 4 APR 2011 | DOI: 10.1002/qua.23063

  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 Condensed Systems and Clusters
    5. Theoretical Biochemistry and Biophysics
    6. Regular Submission – Theoretical Biochemistry and Biophysics
    7. Theoretical Biochemistry and Biophysics
    8. Book Reviews
    9. Erratum
    1. The lowest order relativistic corrections for the hydrogen molecule (pages 731–739)

      Sumita Datta, S. A. Alexander and R. L. Coldwell

      Article first published online: 8 MAR 2011 | DOI: 10.1002/qua.23039

    2. Performance of popular XC-functionals for the description of excitation energies in GFP-like chromophore models (pages 789–800)

      Nanna Holmgaard List, Jógvan Magnus Olsen, Tomás Rocha-Rinza, Ove Christiansen and Jacob Kongsted

      Article first published online: 11 APR 2011 | DOI: 10.1002/qua.23059

  3. 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 Condensed Systems and Clusters
    5. Theoretical Biochemistry and Biophysics
    6. Regular Submission – Theoretical Biochemistry and Biophysics
    7. Theoretical Biochemistry and Biophysics
    8. Book Reviews
    9. Erratum
  4. 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 Condensed Systems and Clusters
    5. Theoretical Biochemistry and Biophysics
    6. Regular Submission – Theoretical Biochemistry and Biophysics
    7. Theoretical Biochemistry and Biophysics
    8. Book Reviews
    9. Erratum
    1. Effect of electrostatic interaction on the mechanism of dehalogenation catalyzed by haloalkane dehalogenase (pages 889–899)

      Yuhua Zhang, Dezhan Chen, Honghong Zhang, Jianbiao Liu, Shizhen Mi and Guiqiu Zhang

      Article first published online: 10 MAR 2011 | DOI: 10.1002/qua.22509

  5. Regular Submission – 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 Condensed Systems and Clusters
    5. Theoretical Biochemistry and Biophysics
    6. Regular Submission – Theoretical Biochemistry and Biophysics
    7. Theoretical Biochemistry and Biophysics
    8. Book Reviews
    9. Erratum
  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 Condensed Systems and Clusters
    5. Theoretical Biochemistry and Biophysics
    6. Regular Submission – Theoretical Biochemistry and Biophysics
    7. Theoretical Biochemistry and Biophysics
    8. Book Reviews
    9. Erratum
    1. Conformational and thermodynamic analysis of the COXIB scaffold using quantum chemical calculations (pages 922–936)

      Michael C. Owen, Milán Szó´ri, Balázs Jojárt, Bela Viskolcz and Imre G. Csizmadia

      Article first published online: 16 MAR 2011 | DOI: 10.1002/qua.23049

  7. 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 Condensed Systems and Clusters
    5. Theoretical Biochemistry and Biophysics
    6. Regular Submission – Theoretical Biochemistry and Biophysics
    7. Theoretical Biochemistry and Biophysics
    8. Book Reviews
    9. Erratum
    1. Book review (page 937)

      Jan Linderberg

      Article first published online: 8 MAR 2011 | DOI: 10.1002/qua.23050

    2. Book Review (pages 938–939)

      Guido Mueller

      Article first published online: 16 FEB 2011 | DOI: 10.1002/qua.23051

  8. 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 Condensed Systems and Clusters
    5. Theoretical Biochemistry and Biophysics
    6. Regular Submission – Theoretical Biochemistry and Biophysics
    7. Theoretical Biochemistry and Biophysics
    8. Book Reviews
    9. Erratum
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