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

2007

Volume 107, Issue 15

Pages 2987–3279

Issue edited by: Yngve Öhrn, John R. Sabin

    1. Introduction (page 2987)

      N. Y. Öhrn and J. R. Sabin

      Article first published online: 13 AUG 2007 | DOI: 10.1002/qua.21527

    2. The search for low energy conformational families of small peptides: Searching for active conformations of small peptides in the absence of a known receptor (pages 3001–3012)

      Katrina W. Lexa, Katherine A. Alser, Amanda M. Salisburg, Damien J. Ellens, Lorena Hernandez, Sam J. Bono, Heather C. Michael, Jennifer R. Derby, Jaime G. Skiba, Steven Feldgus, Karl N. Kirschner and George C. Shields

      Article first published online: 16 JUL 2007 | DOI: 10.1002/qua.21449

    3. An improved 6-31G basis set for atoms Ga through Kr (pages 3028–3038)

      Alexander V. Mitin and Kenneth M. Merz Jr.

      Article first published online: 25 JUL 2007 | DOI: 10.1002/qua.21457

      Corrected by:

      Erratum: Erratum: An improved 6-31G* basis set for atoms Ga through Kr

      Vol. 109, Issue 5, 1158, Article first published online: 17 DEC 2008

    4. Exactly solvable Schrödinger equations with a position-dependent mass: Null potential (pages 3039–3045)

      J. J. Peña, G. Ovando, J. Morales, J. García-Ravelo and C. Pacheco-García

      Article first published online: 13 AUG 2007 | DOI: 10.1002/qua.21526

    5. Effective error correction method for quantum information processing (pages 3067–3070)

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

      Article first published online: 2 AUG 2007 | DOI: 10.1002/qua.21450

    6. Geometry optimization method based on approximate spin projection and its application to F2, CH2, CH2OO, and active site of urease (pages 3094–3102)

      Yasutaka Kitagawa, Toru Saito, Masahide Ito, Yasuyuki Nakanishi, Mitsuo Shoji, Kenichi Koizumi, Shusuke Yamanaka, Takashi Kawakami, Mitsutaka Okumura and Kizashi Yamaguchi

      Article first published online: 2 AUG 2007 | DOI: 10.1002/qua.21456

    7. First-principles properties of organic polymer photovoltaic materials (pages 3120–3125)

      T. Jayasekera, M. S. Monigold, S. L. Elizondo and J. W. Mintmire

      Article first published online: 31 JUL 2007 | DOI: 10.1002/qua.21443

    8. Two-dimensional wavepacket dynamics with quantum hydrodynamics (pages 3169–3177)

      D. Matsumoto, K. Hayashi, T. Ida, M. Mizuno, K. Endo and K. Nishikawa

      Article first published online: 23 JUL 2007 | DOI: 10.1002/qua.21470

    9. Density functional study of manganese dimer (pages 3178–3190)

      Shusuke Yamanaka, Takeshi Ukai, Kazuto Nakata, Ryo Takeda, Mitsuo Shoji, Takashi Kawakami, Toshikazu Takada and Kizashi Yamaguchi

      Article first published online: 20 JUN 2007 | DOI: 10.1002/qua.21441

    10. Spin–orbit interaction with nonlinear wave functions (pages 3191–3202)

      Scott R. Brozell, Ron Shepard and Zhiyong Zhang

      Article first published online: 6 AUG 2007 | DOI: 10.1002/qua.21496

    11. Nonlinear wave function expansions: A progress report (pages 3203–3218)

      Ron Shepard, Michael Minkoff and Scott R. Brozell

      Article first published online: 8 AUG 2007 | DOI: 10.1002/qua.21503

    12. Theory of chemical bonds in metalloenzymes. IX. Theoretical study on the active site of the ribonucleotide reductase and the related species (pages 3250–3265)

      Mitsuo Shoji, Hiroshi Isobe, Yu Takano, Yasutaka Kitagawa, Shusuke Yamanaka, Mitsutaka Okumura and Kizashi Yamaguchi

      Article first published online: 8 AUG 2007 | DOI: 10.1002/qua.21469

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