International Journal of Quantum Chemistry

Cover image for International Journal of Quantum Chemistry

2006

Volume 106, Issue 5

Pages 1027–1283

  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. Properties, Dynamics, and Eloctronic Structure of Condensed Systems and Clusters
    6. Theoretical Biochemistry and Biophysics
    7. Erratum
    1. N-band Hubbard models. III. Boson–fermion and interaction–boson models for high-Tc superconductivity (pages 1052–1075)

      K. Yamaguchi, M. Nakano, H. Nagao, M. Okumura, S. Yamanaka, T. Kawakami, S. Yamada, D. Yamaki, Y. Kitagawa, R. Takeda and H. Nitta

      Article first published online: 14 NOV 2005 | DOI: 10.1002/qua.20851

    2. Ab initio study of Rg2I (Rg = Ar, Kr, Xe) (pages 1086–1092)

      X. Li, Y. Zhao, X. Jing, F. Liu and F. Hao

      Article first published online: 14 NOV 2005 | DOI: 10.1002/qua.20871

  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. Properties, Dynamics, and Eloctronic Structure of Condensed Systems and Clusters
    6. Theoretical Biochemistry and Biophysics
    7. Erratum
    1. B3LYP study of the dipole moment and the static dipole (hyper)polarizabilities of para-nitroaniline in gas phase (pages 1130–1137)

      Humberto Soscún, Olga Castellano, Yaneth Bermúdez, Carlos Toro, Nestor Cubillán, Alan Hinchliffe and Xuan Nguyen Phu

      Article first published online: 21 NOV 2005 | DOI: 10.1002/qua.20821

    2. Use of vibrational spectroscopy to study protein and DNA structure, hydration, and binding of biomolecules: A combined theoretical and experimental approach (pages 1160–1198)

      K. J. Jalkanen, V. Würtz Jürgensen, A. Claussen, A. Rahim, G. M. Jensen, R. C. Wade, F. Nardi, C. Jung, I. M. Degtyarenko, R. M. Nieminen, F. Herrmann, M. Knapp-Mohammady, T. A. Niehaus, K. Frimand and S. Suhai

      Article first published online: 5 DEC 2005 | DOI: 10.1002/qua.20863

    3. Potential energy surface of thionylimide (pages 1237–1249)

      P. V. Bharatam, Amita, D. Kaur and P. Senthil Kumar

      Article first published online: 17 NOV 2005 | DOI: 10.1002/qua.20876

  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. Properties, Dynamics, and Eloctronic Structure of Condensed Systems and Clusters
    6. Theoretical Biochemistry and Biophysics
    7. Erratum
  4. Properties, Dynamics, and Eloctronic 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. Properties, Dynamics, and Eloctronic Structure of Condensed Systems and Clusters
    6. Theoretical Biochemistry and Biophysics
    7. Erratum
    1. New classes of orthogonal polynomials (pages 1258–1266)

      Vipin Srivastava and A. Ramesh Naidu

      Article first published online: 28 NOV 2005 | DOI: 10.1002/qua.20890

  5. 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. Properties, Dynamics, and Eloctronic Structure of Condensed Systems and Clusters
    6. Theoretical Biochemistry and Biophysics
    7. Erratum
    1. Treating hydrogen bonding in ab initio calculation of biopolymers (pages 1267–1276)

      Ye Mei, Emilia L. Wu, K.L. Han and J.Z.H. Zhang

      Article first published online: 28 NOV 2005 | DOI: 10.1002/qua.20875

    2. Theoretical studies on water–tetracaine interaction (pages 1277–1282)

      R. C. Bernardi, D. E. B. Gomes, P. G. Pascutti, A. S. Ito and A. T. Ota

      Article first published online: 21 NOV 2005 | DOI: 10.1002/qua.20881

  6. 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. Properties, Dynamics, and Eloctronic Structure of Condensed Systems and Clusters
    6. Theoretical Biochemistry and Biophysics
    7. Erratum
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