International Journal of Quantum Chemistry

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Special Issue: Proceedings from the Fifth Congress of the International Society for Theoretical Chemical Physics (ISTCP-V)

2006

Volume 106, Issue 14

Pages 2819–2999

Issue edited by: Peter Politzer, Jane Murray, Erkki Brändas

    1. You have free access to this content
      Preface (page 2819)

      Peter Politzer, Jane Murray and Erkki Brändas

      Article first published online: 30 JUN 2006 | DOI: 10.1002/qua.21106

    2. You have free access to this content
      List of participants (pages 2820–2826)

      Article first published online: 30 JUN 2006 | DOI: 10.1002/qua.21107

  2. Theoretical and Computational Developments

    1. Top of page
    2. Theoretical and Computational Developments
    3. Theoretical and Computational Developments
    4. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    5. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    6. Theoretical Biochemistry and Biophysics
    7. Erratum
    1. The normal and cancerous living cell (pages 2827–2832)

      Janos Ladik

      Article first published online: 12 JUL 2006 | DOI: 10.1002/qua.21108

    2. Helium fine structure: Unsolved many-body-QED Problem (pages 2833–2835)

      Ingvar Lindgren

      Article first published online: 12 JUL 2006 | DOI: 10.1002/qua.21109

    3. Some theoretical problems in chemistry and physics (pages 2836–2839)

      Erkki J. Brändas

      Article first published online: 6 JUL 2006 | DOI: 10.1002/qua.21110

    1. Double-pole approximation in time-dependent density functional theory (pages 2840–2847)

      H. Appel, E. K. U. Gross and K. Burke

      Article first published online: 15 FEB 2006 | DOI: 10.1002/qua.20964

  4. Theoretical and Computational Developments

    1. Top of page
    2. Theoretical and Computational Developments
    3. Theoretical and Computational Developments
    4. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    5. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    6. Theoretical Biochemistry and Biophysics
    7. Erratum
    1. Floquet versus non-Floquet solutions for a periodic Hamiltonian (pages 2848–2853)

      Roland Lefebvre

      Article first published online: 12 JUL 2006 | DOI: 10.1002/qua.21111

    2. Extension of the active-space equation-of-motion coupled-cluster methods to radical systems: The EA-EOMCCSDt and IP-EOMCCSDt approaches (pages 2854–2874)

      Jeffrey R. Gour, Piotr Piecuch and Marta Włoch

      Article first published online: 12 JUL 2006 | DOI: 10.1002/qua.21112

    3. Dissociation of the fluorine molecule: CASCCSD method and other many-particle models (pages 2875–2880)

      Vladimir V. Ivanov, Ludwik Adamowicz and Dmitry I. Lyakh

      Article first published online: 12 JUL 2006 | DOI: 10.1002/qua.21113

    4. Analytical evaluation of molecular electronic integrals using Poisson's equation: Exponential-type orbitals and atom pairs (pages 2881–2888)

      Noureddine Absi and Philip Hoggan

      Article first published online: 12 JUL 2006 | DOI: 10.1002/qua.21114

    5. Hopping kinetics on a finite 1D chain: An exact analysis (pages 2889–2903)

      J.-S. McEwen, S. H. Payne, H. J. Kreuzer and C. Bracher

      Article first published online: 24 JUL 2006 | DOI: 10.1002/qua.21143

  5. Properties, Dynamics, and Electronic Structure of Atoms and Molecules

    1. Top of page
    2. Theoretical and Computational Developments
    3. Theoretical and Computational Developments
    4. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    5. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    6. Theoretical Biochemistry and Biophysics
    7. Erratum
    1. Electrostatic potential as a measure of gas phase carbocation stability (pages 2904–2909)

      Adele M. Robbins, Ping Jin, Tore Brinck, Jane S. Murray and Peter Politzer

      Article first published online: 26 JUN 2006 | DOI: 10.1002/qua.21115

    2. BSSE-free hardness profiles of hydrogen bond exchange in the hydrogen fluoride dimer (pages 2910–2919)

      David Asturiol, Miquel Duran, Pedro Salvador and Miquel Torrent-Sucarrat

      Article first published online: 12 JUL 2006 | DOI: 10.1002/qua.21116

    3. Comprehensive theoretical study towards the accurate proton affinity values of naturally occurring amino acids (pages 2920–2933)

      T. C. Dinadayalane, G. Narahari Sastry and Jerzy Leszczynski

      Article first published online: 12 JUL 2006 | DOI: 10.1002/qua.21117

    4. Ab initio study of the structural properties of ascorbic acid (vitamin C) (pages 2934–2943)

      Reeshemah N. Allen, M. K. Shukla, Demarcio Reed and Jerzy Leszczynski

      Article first published online: 12 JUL 2006 | DOI: 10.1002/qua.21118

    5. Quantum chemical study of the mechanism of action of vitamin K epoxide reductase (VKOR) (pages 2944–2952)

      David Deerfield II, Charles H. Davis, Troy Wymore, Darrel W. Stafford and Lee G. Pedersen

      Article first published online: 12 JUL 2006 | DOI: 10.1002/qua.21119

  6. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters

    1. Top of page
    2. Theoretical and Computational Developments
    3. Theoretical and Computational Developments
    4. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    5. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    6. Theoretical Biochemistry and Biophysics
    7. Erratum
    1. Nonequilibrium dynamics of single polymer molecules: Relaxation close to and far from equilibrium (pages 2953–2959)

      Felix Hanke and Hans Jürgen Kreuzer

      Article first published online: 12 JUL 2006 | DOI: 10.1002/qua.21120

    2. Polarizabilities of hydrated and free ions derived from DFT calculations (pages 2960–2974)

      Andreas Serr and Roland R. Netz

      Article first published online: 24 JUL 2006 | DOI: 10.1002/qua.21121

    3. Local minima conformations of the Sc3N @C80 endohedral complex: Ab initio quantum chemical study and suggestions for experimental verification (pages 2975–2980)

      Ilya Yanov, Yana Kholod, Tomekia Simeon, Anna Kaczmarek and Jerzy Leszczynski

      Article first published online: 18 JUL 2006 | DOI: 10.1002/qua.21122

  7. Theoretical Biochemistry and Biophysics

    1. Top of page
    2. Theoretical and Computational Developments
    3. Theoretical and Computational Developments
    4. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    5. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    6. Theoretical Biochemistry and Biophysics
    7. Erratum
    1. Searching for the minimum energy path in the sulfuryl transfer reaction catalyzed by human estrogen sulfotransferase: Role of enzyme dynamics (pages 2981–2998)

      Ping Lin, Weitao Yang, Lars C. Pedersen, Masa Negishi and Lee G. Pedersen

      Article first published online: 18 JUL 2006 | DOI: 10.1002/qua.21123

  8. Erratum

    1. Top of page
    2. Theoretical and Computational Developments
    3. Theoretical and Computational Developments
    4. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    5. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    6. Theoretical Biochemistry and Biophysics
    7. Erratum
    1. You have free access to this content
      D. R. Alcoba, C. Valdemoro. Spin structure and properties of the correlation matrices corresponding to pure spin states: Controlling the S-representability of these matrices, International Journal of Quantum Chemistry (2005) 102(5) 629–644 (page 2999)

      Article first published online: 10 JUL 2006 | DOI: 10.1002/qua.21176

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