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. Asymptotic analysis of the localization spread and polarizability of 1-D noninteracting electrons (pages 653–664)

      Gian Luigi Bendazzoli, Stefano Evangelisti and Antonio Monari

      Version of Record online: 4 APR 2011 | DOI: 10.1002/qua.23036

    2. Computational study of the catalytic synthesis of 5-nitro-1,2,4-triazol-3-one (pages 703–712)

      Ken-Fa Cheng, Min-Hsien Liu and Ping-Hua Yang

      Version of Record online: 11 APR 2011 | DOI: 10.1002/qua.23057

    3. 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

      Version of Record 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

      Version of Record 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

      Version of Record online: 11 APR 2011 | DOI: 10.1002/qua.23059

    3. Variational approach to the confined hydrogen atom with a moving nucleus (pages 823–828)

      F. M. Fernández, N. Aquino and A. Flores-Riveros

      Version of Record online: 4 APR 2011 | DOI: 10.1002/qua.23066

    4. Calculation of the H2+ rovibrational energies and spectroscopic constants in the 2pπ, 3dσ, 4dσ, 4fπ, 4fσ, 5gσ, and 6iσ electronic states (pages 829–833)

      Henrique Vieira Rivera Vila, Luciano Almeida Leal, A. L. A. Fonseca and Ricardo Gargano

      Version of Record online: 4 APR 2011 | DOI: 10.1002/qua.23070

    5. Theoretical study on the reaction of the phenoxy radical with O2, OH, and NO2 (pages 848–857)

      Marwan Batiha, Ala'a H. Al-Muhtaseb and Mohammednoor Altarawneh

      Version of Record online: 18 APR 2011 | DOI: 10.1002/qua.23074

    6. A theoretical study on the reaction mechanisms of O(3P)+1-butene (pages 858–872)

      Hongmei Zhao, Lu Pan and Wensheng Bian

      Version of Record online: 18 APR 2011 | DOI: 10.1002/qua.23078

  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
    1. Theoretical investigation of half-metallicity in Co/Ni substituted AlN (pages 882–888)

      Suneela Arif, Iftikhar Ahmad and Bin Amin

      Version of Record online: 4 APR 2011 | DOI: 10.1002/qua.23062

  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

      Version of Record 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

      Version of Record 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

      Version of Record online: 8 MAR 2011 | DOI: 10.1002/qua.23050

    2. Book Review (pages 938–939)

      Guido Mueller

      Version of Record 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
    1. You have free access to this content

SEARCH

SEARCH BY CITATION