International Journal of Quantum Chemistry

Cover image for Vol. 110 Issue 15

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

December 2010

Volume 110, Issue 15

Pages 2721–3144

Issue edited by: Yngve Öhrn, John R. Sabin

  1. Introduction

    1. Top of page
    2. Introduction
    1. You have free access to this content
      Introduction (page 2721)

      N. Y. Öhrn and J. R. Sabin

      Version of Record online: 28 SEP 2010 | DOI: 10.1002/qua.22919

    1. You have free access to this content
      List of participants (pages 2722–2724)

      Version of Record online: 23 SEP 2010 | DOI: 10.1002/qua.22920

    2. Quantum chemical study of the mechanism of action of vitamin K carboxylase in solvent (pages 2744–2751)

      Sangwook Wu, Shubin Liu, Charles H. Davis, Darrel W. Stafford and Lee G. Pedersen

      Version of Record online: 19 AUG 2010 | DOI: 10.1002/qua.22740

    3. Relationships between complex core level spectra and materials properties (pages 2752–2764)

      C. J. Nelin, P. S. Bagus, E. S. Ilton, S. A. Chambers, H. Kuhlenbeck and H.-J. Freund

      Version of Record online: 24 AUG 2010 | DOI: 10.1002/qua.22807

    4. Lamé spheroconal harmonics in atoms and molecules (pages 2765–2774)

      R. Méndez-Fragoso and E. Ley-Koo

      Version of Record online: 17 AUG 2010 | DOI: 10.1002/qua.22806

    5. Composite-system models (pages 2784–2800)

      D. J. Klein and J. M. Oliva

      Version of Record online: 23 SEP 2010 | DOI: 10.1002/qua.22830

    6. You have free access to this content
      Fourteen easy lessons in density functional theory (pages 2801–2807)

      John P. Perdew and Adrienn Ruzsinszky

      Version of Record online: 19 AUG 2010 | DOI: 10.1002/qua.22829

    7. Microscopic model of cuprate superconductivity (pages 2808–2822)

      Richard H. Squire and Norman H. March

      Version of Record online: 19 AUG 2010 | DOI: 10.1002/qua.22853

    8. Directional tendencies of halogen and hydrogen bonds (pages 2823–2832)

      Zenaida P. Shields, Jane S. Murray and Peter Politzer

      Version of Record online: 19 AUG 2010 | DOI: 10.1002/qua.22787

    9. Density and physical current density functional theory (pages 2833–2843)

      Xiao-Yin Pan and Viraht Sahni

      Version of Record online: 17 AUG 2010 | DOI: 10.1002/qua.22862

    10. Ionic adsorbates on metal surfaces (pages 2844–2859)

      P. S. Bagus, A. Wieckowski and Ch. Wöll

      Version of Record online: 19 AUG 2010 | DOI: 10.1002/qua.22840

    11. Free energy and structure of polyproline peptides: An ab initio and classical molecular dynamics investigation (pages 2865–2879)

      Mahmoud Moradi, Jung-Goo Lee, Volodymyr Babin, Christopher Roland and Celeste Sagui

      Version of Record online: 24 AUG 2010 | DOI: 10.1002/qua.22875

    12. Exactly solvable effective mass Schrödinger equation with coulomb-like potential (pages 2880–2885)

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

      Version of Record online: 8 SEP 2010 | DOI: 10.1002/qua.22898

    13. Ab initio electron propagator methods: Applications to nucleic acids fragments and metallophthalocyanines (pages 2918–2930)

      Viatcheslav G. Zakrzewski, Olga Dolgounitcheva, Alexander V. Zakjevskii and J. V. Ortiz

      Version of Record online: 19 AUG 2010 | DOI: 10.1002/qua.22836

    14. Structural and electronic properties of cubic CeO2: Unpaired electrons in CeO2 (pages 2949–2954)

      Carlos Quintanar, Reyna Caballero, Jorge Barreto, Elizabeth Chavira and Ernesto E. Marinero

      Version of Record online: 18 AUG 2010 | DOI: 10.1002/qua.22874

    15. Theory of chemical bonds in metalloenzymes. XIV. Correspondence between magnetic coupling mode and radical coupling mechanism in hydroxylations with methane monooxygenase and related species (pages 2955–2981)

      Toru Saito, Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Yasutaka Kitagawa, Satoru Yamada, Takashi Kawakami, Mitsutaka Okumura and Kizashi Yamaguchi

      Version of Record online: 8 SEP 2010 | DOI: 10.1002/qua.22918

    16. Nonrelativistic CI calculations for B+, B, and B ground states (pages 2982–2988)

      César X. Almora-Díaz and Carlos F. Bunge

      Version of Record online: 3 AUG 2010 | DOI: 10.1002/qua.22835

    17. Optical properties of amorphous and crystalline silicon surfaces functionalized with Agn adsorbates (pages 3005–3014)

      Travis W. Lajoie, Jessica J. Ramirez, Dmitri S. Kilin and David A. Micha

      Version of Record online: 22 SEP 2010 | DOI: 10.1002/qua.22906

    18. UNO- and ULO-MRCC(Mk), AP-UCC and AP-UBD approaches to diradical systems (pages 3015–3026)

      Satomich Nishihara, Shusuke Yamanaka, Tohru Saito, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura and Kizashi Yamaguchi

      Version of Record online: 24 AUG 2010 | DOI: 10.1002/qua.22885

    19. Development of approximately spin projected energy derivatives for biradical systems (pages 3053–3060)

      Y. Kitagawa, T. Saito, Y. Nakanishi, Y. Kataoka, T. Matsui, T. Kawakami, M. Okumura and K. Yamaguchis

      Version of Record online: 24 AUG 2010 | DOI: 10.1002/qua.22883

    20. Dissociation of water on a palladium nanoparticle (pages 3072–3079)

      Brian N. Papas and Jerry L. Whitten

      Version of Record online: 14 SEP 2010 | DOI: 10.1002/qua.22909

    21. Internal state cooling with a femtosecond optical frequency comb (pages 3080–3085)

      S. Malinovskaya, V. Patel and T. Collins

      Version of Record online: 8 SEP 2010 | DOI: 10.1002/qua.22896

    22. Theory of chemical bonds in metalloenzymes. XV. Local singlet and triplet diradical mechanisms for radical coupling reactions in the oxygen evolution complex (pages 3101–3128)

      Kizashi Yamaguchi, Mitsuo Shoji, Toru Saito, Hiroshi Isobe, Satomichi Nishihara, Kenichi Koizumi, Satoru Yamada, Takashi Kawakami, Yasutaka Kitagawa, Shusuke Yamanaka and Mitsutaka Okumura

      Version of Record online: 23 SEP 2010 | DOI: 10.1002/qua.22914

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