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

2006

Volume 106, Issue 15

Pages 3001–3401

Issue edited by: Yngve Öhrn, John R. Sabin

    1. You have free access to this content
      Introduction (page 3001)

      N. Y. Öhrn and J. R. Sabin

      Article first published online: 21 AUG 2006 | DOI: 10.1002/qua.21184

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    3. Structures and G3X energies of C3H3N+ intermediates (pages 3043–3047)

      Kenneth Elkner, R. C. Binning Jr. and Daniel E. Bacelo

      Article first published online: 19 JUL 2006 | DOI: 10.1002/qua.21146

    4. Docking stability and electronic structure of azurin–cytochrome c551 complex system (pages 3071–3078)

      Ayumu Sugiyama, Yuichiro Takamatsu, Keigo Nishikawa, Hidemi Nagao and Kiyoshi Nishikawa

      Article first published online: 22 AUG 2006 | DOI: 10.1002/qua.21148

    5. Theoretical study of the dissociation process by multiphoton absorption in the diatomic molecule (pages 3079–3086)

      Kimikazu Sugimori, Tomoya Ito, Yusuke Takata, Kazuhiro Ichitani, Hidemi Nagao and Kiyoshi Nishikawa

      Article first published online: 9 AUG 2006 | DOI: 10.1002/qua.21149

    6. Decoherence of a Greenberger–Horne–Zeilinger state in a five-qubit NMR quantum computer (pages 3108–3112)

      Minaru Kawamura, Takuji Morimoto, Yoshiyuki Mori, Ryuichi Sawae, Kenichi Takarabe and Yoshinori Manmoto

      Article first published online: 26 JUL 2006 | DOI: 10.1002/qua.21172

    7. CCSD(T), W1, and other model chemistry predictions for gas-phase deprotonation reactions (pages 3122–3128)

      Frank C. Pickard IV, Daniel R. Griffith, Skylar J. Ferrara, Matthew D. Liptak, Karl N. Kirschner and George C. Shields

      Article first published online: 24 JUL 2006 | DOI: 10.1002/qua.21105

    8. Lie algebraic method applied to a pulsed anharmonic oscillator (pages 3160–3166)

      J. Récamier, M. Gorayeb, W. L. Mochán and J. L. Paz

      Article first published online: 1 AUG 2006 | DOI: 10.1002/qua.21153

    9. Magnetic anisotropy energies of metal–benzene sandwiches (pages 3208–3213)

      Yuriy Mokrousov, Nicolae Atodiresei, Gustav Bihlmayer and Stefan Blügel

      Article first published online: 24 JUL 2006 | DOI: 10.1002/qua.21139

    10. DFT study of bare and dye-sensitized TiO2 clusters and nanocrystals (pages 3214–3234)

      Maria J. Lundqvist, Mattias Nilsing, Petter Persson and Sten Lunell

      Article first published online: 19 JUL 2006 | DOI: 10.1002/qua.21088

    11. Molecular dynamics simulations of polarizable DNA in crystal environment (pages 3260–3269)

      Volodymyr Babin, Jason Baucom, Thomas A. Darden and Celeste Sagui

      Article first published online: 1 AUG 2006 | DOI: 10.1002/qua.21152

    12. Charge transfer in single- and double-strand DNAs: Theoretical analysis based on molecular orbital method (pages 3270–3277)

      Kenichi Dedachi, Takayuki Natsume, Taisuke Nakatsu, Yasuyuki Ishikawa and Noriyuki Kurita

      Article first published online: 19 JUL 2006 | DOI: 10.1002/qua.21126

    13. DFT study of the electronic properties of DNA–DNA and PNA–DNA double strands (pages 3278–3287)

      Takayuki Natsume, Yasuyuki Ishikawa, Kenichi Dedachi, Takayuki Tsukamoto and Noriyuki Kurita

      Article first published online: 26 JUL 2006 | DOI: 10.1002/qua.21168

    14. Theory of chemical bonds in metalloenzymes V: Hybrid-DFT studies of the inorganic [8Fe–7S] core (pages 3288–3302)

      M. Shoji, K. Koizumi, Y. Kitagawa, S. Yamanaka, M. Okumura, K. Yamaguchi, Y. Ohki, Y. Sunada, M. Honda and K. Tatsumi

      Article first published online: 17 AUG 2006 | DOI: 10.1002/qua.21201

    15. Multireference density functional theory with orbital-dependent correlation corrections (pages 3312–3324)

      Shusuke Yamanaka, Kazuto Nakata, Takeshi Ukai, Toshikazu Takada and Kizashi Yamaguchi

      Article first published online: 17 AUG 2006 | DOI: 10.1002/qua.21164

    16. CASSCF version of density functional theory (pages 3325–3333)

      K. Nakata, T. Ukai, S. Yamanaka, T. Takada and K. Yamaguchi

      Article first published online: 17 AUG 2006 | DOI: 10.1002/qua.21151

    17. Density functional theory studies of quantum transport in molecular systems (pages 3334–3342)

      Vincent Meunier, Wenchang Lu, Bobby G. Sumpter and Jerry Bernholc

      Article first published online: 4 AUG 2006 | DOI: 10.1002/qua.21197

    18. Conformational studies of 3-hexyne (pages 3364–3370)

      Geoffrey B. Churchill, Kenneth B. Wiberg, Robert K. Bohn and H. Harvey Michels

      Article first published online: 26 JUL 2006 | DOI: 10.1002/qua.21137

    19. Correlated Ab initio electron propagators in the study of molecular wires (pages 3387–3392)

      O. Dolgounitcheva, V. G. Zakrzewski, Mark R. Sterling, A. Kletsov, Yu. Dahnovsky and J. V. Ortiz

      Article first published online: 26 JUL 2006 | DOI: 10.1002/qua.21125

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