International Journal of Quantum Chemistry

Cover image for International Journal of Quantum Chemistry

Special Issue: Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology, and Pharmacology

2005

Volume 105, Issue 6

Pages 533–945

Issue edited by: Yngve Öhrn, John R. Sabin

    1. You have free access to this content
      Introduction (page 533)

      N. Y. Öhrn and J. R. Sabin

      Version of Record online: 6 SEP 2005 | DOI: 10.1002/qua.20799

    2. You have free access to this content
      In memory of Carl Moser (page 534)

      Jean-Marie André

      Version of Record online: 16 MAY 2005 | DOI: 10.1002/qua.20651

    3. You have free access to this content
      List of participants (pages 535–552)

      Version of Record online: 6 SEP 2005 | DOI: 10.1002/qua.20800

    4. Electronic structure of the active site with two configurations of azurin (pages 588–595)

      Ayumu Sugiyama, Kimikazu Sugimori, Tomofumi Shuku, Taichi Nakamura, Hiroaki Saito, Hidemi Nagao, Hiroyuki Kawabe and Kiyoshi Nishikawa

      Version of Record online: 15 SEP 2005 | DOI: 10.1002/qua.20783

    5. Theoretical study of multiphoton processes in diatomic molecules (pages 596–604)

      Kimikazu Sugimori, Tomoya Ito, Hidemi Nagao and Kiyoshi Nishikawa

      Version of Record online: 15 SEP 2005 | DOI: 10.1002/qua.20781

    6. Quantum spin correction scheme for ab initio spin-unrestricted solutions: Multiple bonds case (pages 605–614)

      Shusuke Yamanaka, Ryo Takeda, Mitsuo Shoji, Yasutaka Kitagawa, Hiroaki Honda and Kizashi Yamaguchi

      Version of Record online: 4 AUG 2005 | DOI: 10.1002/qua.20738

    7. Quantum dynamics in high-spin molecules, spin dendrimers, and spin lattices (pages 615–627)

      Masahiro Takahata, Mitsuo Shoji, Hiroya Nitta, Ryo Takeda, Shusuke Yamanaka, Mitsutaka Okumura, Masayoshi Nakano and Kizashi Yamaguchi

      Version of Record online: 6 SEP 2005 | DOI: 10.1002/qua.20801

    8. Theory of chemical bonds in metalloenzymes II: Hybrid-DFT studies in iron–sulfur clusters (pages 628–644)

      M. Shoji, K. Koizumi, Y. Kitagawa, S. Yamanaka, T. Kawakami, M. Okumura and K. Yamaguchi

      Version of Record online: 31 AUG 2005 | DOI: 10.1002/qua.20804

    9. Search for the ground states of Ising spin clusters by using the genetic algorithms (pages 645–654)

      Akifumi Oda, Hidemi Nagao, Yasutaka Kitagawa, Yasuteru Shigeta, Mitsuo Shoji, Hiroya Nitta, Mitsutaka Okumura and Kizashi Yamaguchi

      Version of Record online: 31 MAY 2005 | DOI: 10.1002/qua.20665

    10. Possibilities of molecule-based spintoronics of DNA wires, sheets, and related materials (pages 655–671)

      Takashi Kawakami, Takeshi Taniguchi, Tomohiro Hamamoto, Yasutaka Kitagawa, Mitsutaka Okumura and Kizashi Yamaguchi

      Version of Record online: 12 AUG 2005 | DOI: 10.1002/qua.20739

    11. Chemical bonding, less screening, and Hund's rule revisited (pages 687–700)

      S. Yamanaka, K. Koizumi, Y. Kitagawa, T. Kawakami, M. Okumura and K. Yamaguchi

      Version of Record online: 12 AUG 2005 | DOI: 10.1002/qua.20784

    12. Exactly solvable combined potentials and their isospectral partners from SUSY (pages 731–739)

      J. J. Peña, M. A. Romero-Romo, J. Morales and J. L. López-Bonilla

      Version of Record online: 12 AUG 2005 | DOI: 10.1002/qua.20687

    13. Theoretical modeling of the peroxide stretch in H2O2, F2O2, and Fe2O4 (pages 740–749)

      Daniel E. Bacelo and R. C. Binning Jr.

      Version of Record online: 20 MAY 2005 | DOI: 10.1002/qua.20657

    14. Experimental investigation of decoherence in maximally entangled mixed states (pages 750–757)

      Minaru Kawamura, Takuji Morimoto, Takashi Kumaya, Ryuichi Sawae, Kenichi Takarabe and Yoshinori Manmoto

      Version of Record online: 3 JUN 2005 | DOI: 10.1002/qua.20658

    15. Quantum circuits for an effective pure state in NMR quantum computer (pages 758–761)

      Yoshiyuki Mori, Ryuichi Sawae, Minaru Kawamura, Toshio Sakata and Kenichi Takarabe

      Version of Record online: 13 JUL 2005 | DOI: 10.1002/qua.20659

    16. Theoretical elastic properties of single-walled carbon nanotubes (pages 767–771)

      J. T. Alford, B. A. Landis and J. W. Mintmire

      Version of Record online: 8 JUN 2005 | DOI: 10.1002/qua.20660

    17. Simulations of metal nanowires (pages 772–780)

      S. L. Elizondo and J. W. Mintmire

      Version of Record online: 3 JUN 2005 | DOI: 10.1002/qua.20661

    18. Nonlinear response of a deformed oscillator (pages 794–802)

      J. Récamier, W. L. Mochán and J. Maytorena

      Version of Record online: 3 JUN 2005 | DOI: 10.1002/qua.20663

    19. Correlation and spin polarization in quantum dots: Local spin density functional theory revisited (pages 817–825)

      M. Borgh, M. Toreblad, M. Koskinen, M. Manninen, S. Åberg and S. M. Reimann

      Version of Record online: 12 SEP 2005 | DOI: 10.1002/qua.20802

    20. Exploring protein energy landscapes with hierarchical clustering (pages 826–830)

      Dominik Gront, Ulrich H. E. Hansmann and Andrzej Kolinski

      Version of Record online: 12 AUG 2005 | DOI: 10.1002/qua.20741

    21. Evaluation of electric field within pores of aluminophosphate sieves (pages 839–856)

      A. V. Larin, C. Hansenne, D. N. Trubnikov and D. P. Vercauteren

      Version of Record online: 26 SEP 2005 | DOI: 10.1002/qua.20803

    22. Elongation method at restricted open-shell Hartree–Fock level of theory (pages 875–882)

      Jacek Korchowiec, Feng Long Gu and Yuriko Aoki

      Version of Record online: 15 JUN 2005 | DOI: 10.1002/qua.20684

    23. Application of the transfer Hamiltonian formalism to high-energy model systems (pages 914–920)

      Joshua J. McClellan, Thomas F. Hughes and Rodney J. Bartlett

      Version of Record online: 13 JUL 2005 | DOI: 10.1002/qua.20685

    24. Alternative formulation of the matrix elements in MP2-R12 theory (pages 929–936)

      Stanislav Kedžuch, Matúš Milko and Jozef Noga

      Version of Record online: 4 AUG 2005 | DOI: 10.1002/qua.20744

    25. Quantum study of the structure of the active site of methylamine dehydrogenase (pages 937–945)

      Gustavo Pierdominici-Sottile, Julián Echave and Juliana Palma

      Version of Record online: 15 JUL 2005 | DOI: 10.1002/qua.20726

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