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


Volume 95, Issue 4-5

Pages 345–657

Issue edited by: Yngve Öhrn, John R. Sabin

    1. Introduction (page 345)

      N. Y. Öhrn and J. R. Sabin

      Version of Record online: 12 SEP 2003 | DOI: 10.1002/qua.10793

    2. List of participants (pages 346–364)

      Version of Record online: 18 SEP 2003 | DOI: 10.1002/qua.10794

    3. Corollary to the Hohenberg–Kohn theorem (pages 387–393)

      Xiao-Yin Pan and Viraht Sahni

      Version of Record online: 30 APR 2003 | DOI: 10.1002/qua.10595

    4. Generalized tight-binding approach for molecular electronics modeling (pages 394–403)

      X.-G. Zhang, P. S. Krstić and W. H. Butler

      Version of Record online: 15 JUL 2003 | DOI: 10.1002/qua.10675

    5. Internal energy and magnetic moment of three-dimensional ferromagnets (pages 451–454)

      Anirban Misra, D. J. Klein, Sambhu N. Datta and N. H. March

      Version of Record online: 24 APR 2003 | DOI: 10.1002/qua.10594

    6. One- and two-exciton migration dynamics of a dendritic molecular aggregate (pages 472–478)

      Masahiro Takahata, Masayoshi Nakano, Satoru Yamada and Kizashi Yamaguchi

      Version of Record online: 29 AUG 2003 | DOI: 10.1002/qua.10702

    7. Computation of STM images of carbon nanotubes (pages 493–503)

      P. Lambin, G. I. Márk, V. Meunier and L. P. Biró

      Version of Record online: 24 APR 2003 | DOI: 10.1002/qua.10587

    8. Spin correlation functions by generalized spin orbital density functional and multireference approaches (pages 512–520)

      S. Yamanaka, R. Takeda, T. Kawakami, S. Nakano, D. Yamaki, S. Yamada, K. Nakata, T. Sakuma, T. Takada and K. Yamaguchi

      Version of Record online: 22 AUG 2003 | DOI: 10.1002/qua.10753

    9. Binary phosphorus–carbon compounds: The series P4C3+8n (pages 546–553)

      Frederik Claeyssens, Josep M. Oliva, Paul W. May and Neil L. Allan

      Version of Record online: 9 MAY 2003 | DOI: 10.1002/qua.10592

    10. Study of decoherence in a NMR quantum computer using tetrafluoropyridine (pages 554–557)

      Minaru Tei, Yoichi Mizuno, Yoshinori Manmoto, Ryuichi Sawae and Kenichi Takarabe

      Version of Record online: 15 JUL 2003 | DOI: 10.1002/qua.10686

    11. Gray code and the initialization problem of NMR quantum computers (pages 558–560)

      Ryuichi Sawae, Toshio Sakata, Minaru Tei, Kenichi Takarabe and Yoshinori Manmoto

      Version of Record online: 3 JUN 2003 | DOI: 10.1002/qua.10631

    12. Interface structures of III–V semiconductor heterostructures (pages 561–571)

      Seong-Gon Kim, Sungho Kim, Jun Shen, B. Z. Nosho, S. C. Erwin and L. J. Whitman

      Version of Record online: 14 JUL 2003 | DOI: 10.1002/qua.10687

    13. Electronic polarization of 1H-benzotriazole in water: Ground and first excited-state dipole moments (pages 572–579)

      Valdemir Ludwig, Kaline Coutinho, Antonio Carlos Borin and Sylvio Canuto

      Version of Record online: 14 JUL 2003 | DOI: 10.1002/qua.10688

    14. Retroengineering bacteriorhodopsins: Design of smart proteins by bionanotechnology (pages 627–631)

      V. Renugopalakrishnan, A. Strzelczyk, Pingzou Li, A. A. Mokhnatyuk, Sachin H. Gursahani, Mahesh Nagaraju, M. Prabhakaran, H. Arjomandi and Shoba L. Lakka

      Version of Record online: 25 JUN 2003 | DOI: 10.1002/qua.10654

    15. Computational prediction of relative group polarizabilities (pages 632–637)

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

      Version of Record online: 25 JUN 2003 | DOI: 10.1002/qua.10639

    16. Crystal orbital study of polycarbonyl (pages 638–642)

      Rafał Podeszwa and Rodney J. Bartlett

      Version of Record online: 25 JUN 2003 | DOI: 10.1002/qua.10655