International Journal of Quantum Chemistry

Cover image for International Journal of Quantum Chemistry

2001

Volume 84, Issue 6

Pages 607–758

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

    1. Top of page
    2. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    3. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    4. Theoretical Biochemistry and Biophysics
    1. Linear, cyclic, and Möbius strip polyacenes: The influence of the topology on the size-dependent HOMO–LUMO energy gap (pages 607–616)

      Jean-Marie André, Benoît Champagne, Eric A. Perpète and Maxime Guillaume

      Version of Record online: 1 JUN 2001 | DOI: 10.1002/qua.1415

    2. BSSE-free description of the formamide dimers (pages 617–622)

      A. Bende, Á. Vibók, G. J. Halász and S. Suhai

      Version of Record online: 29 MAY 2001 | DOI: 10.1002/qua.1416

    3. Theoretical ab initio study of NO and CO depollution reaction catalyzed by copper (pages 623–629)

      O. Bouhlel, M. Zina, S. Boughdiri and B. Tangour

      Version of Record online: 7 AUG 2001 | DOI: 10.1002/qua.1417

    4. C28 (D2): Fullerene growth mechanism (pages 642–648)

      Rama K. Mishra, Ying-Ting Lin and Shyi-Long Lee

      Version of Record online: 7 AUG 2001 | DOI: 10.1002/qua.1419

    5. Third-order nonlinear optical properties of dendritic molecular aggregates: Effects of fractal architecture (pages 649–659)

      M. Nakano, H. Fujita, M. Takahata, S. Kiribayashi and K. Yamaguchi

      Version of Record online: 7 AUG 2001 | DOI: 10.1002/qua.1420

    6. Theoretical study of AlC3+ (pages 660–669)

      Pilar Redondo, Antonio Largo, Flor García and Carmen Barrientos

      Version of Record online: 7 AUG 2001 | DOI: 10.1002/qua.1421

    7. Noncollinear spin density functional theory for spin-frustrated and spin-degenerate systems (pages 670–676)

      S. Yamanaka, D. Yamaki, Y. Shigeta, H. Nagao and K. Yamaguchi

      Version of Record online: 21 JUN 2001 | DOI: 10.1002/qua.1422

    8. Selective catalytic reduction of nitric oxide with ammonia: A theoretical ab initio study (pages 677–685)

      Nurbosyn U. Zhanpeisov, Shinya Higashimoto and Masakazu Anpo

      Version of Record online: 14 JUN 2001 | DOI: 10.1002/qua.1423

    9. Theoretical study on dependence of hyperpolarizability of one-dimensional ring system on the delocalization transition (pages 686–693)

      Hidemi Nagao, Yasuhito Ohta, Takashi Yoshimoto, Hiroaki Saito, Jun Maki, Hiroyuki Kawabe, Koji Ohta and Kiyoshi Nishikawa

      Version of Record online: 21 JUN 2001 | DOI: 10.1002/qua.1424

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

    1. Top of page
    2. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    3. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    4. Theoretical Biochemistry and Biophysics
    1. Theoretical study of MgO(001) surfaces: Pure, doped with Fe, Ca, and Al, and with and without adsorbed water (pages 705–713)

      A. L. Almeida, J. B. L. Martins, E. Longo, N. C. Furtado, C. A. Taft, J. R. Sambrano and W. A. Lester Jr.

      Version of Record online: 29 MAY 2001 | DOI: 10.1002/qua.1426

    2. Theoretical exploration of ultrafast spectroscopy of small clusters (pages 714–739)

      V. Bonačić-Koutecký, Michael Hartmann, Jiří Pittner and Huub van Dam

      Version of Record online: 21 JUN 2001 | DOI: 10.1002/qua.1427

  3. Theoretical Biochemistry and Biophysics

    1. Top of page
    2. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    3. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    4. Theoretical Biochemistry and Biophysics

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