Journal of Computational Chemistry

Cover image for Journal of Computational Chemistry

30 January 2012

Volume 33, Issue 3

Pages 239–354

  1. Original Articles

    1. Top of page
    2. Original Articles
    3. Software News and Updates
    4. Erratum
    1. A possible overestimation of the effect of acetylation on lysine residues in KQ mutant analysis (pages 239–246)

      Hirofumi Fujimoto, Mariko Higuchi, Manabu Koike, Hirotaka Ode, Miroslav Pinak, Juraj Kotulic Bunta, Toshiyuki Nemoto, Takashi Sakudoh, Naoko Honda, Hideaki Maekawa, Kimiaki Saito and Kozo Tsuchida

      Version of Record online: 10 NOV 2011 | DOI: 10.1002/jcc.21956

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    2. A computational chemist approach to gas sensors: Modeling the response of SnO2 to CO, O2, and H2O Gases (pages 247–258)

      Jean-Marie Ducéré, Anne Hemeryck, Alain Estève, Mehdi Djafari Rouhani, Georges Landa, Philippe Ménini, Cyril Tropis, André Maisonnat, Pierre Fau and Bruno Chaudret

      Version of Record online: 21 NOV 2011 | DOI: 10.1002/jcc.21959

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    3. QM/MM refinement and analysis of protein bound retinoic acid (pages 301–310)

      Xue Li, Zheng Fu and Kenneth M. Merz Jr.

      Version of Record online: 23 NOV 2011 | DOI: 10.1002/jcc.21978

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    4. The stability of small helical gold nanorods: A relativistic density functional study (pages 311–318)

      Xiao-Jing Liu, Ian Hamilton, Robert P. Krawczyk and Peter Schwerdtfeger

      Version of Record online: 23 NOV 2011 | DOI: 10.1002/jcc.21980

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    5. Theoretical investigation of the ethylene dimer: Interaction energy and dipole moment (pages 319–330)

      Yulia N. Kalugina, Victor N. Cherepanov, Mikhail A. Buldakov, Natalia Zvereva-Loëte and Vincent Boudon

      Version of Record online: 21 NOV 2011 | DOI: 10.1002/jcc.21981

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  2. Software News and Updates

    1. Top of page
    2. Original Articles
    3. Software News and Updates
    4. Erratum
    1. You have free access to this content
      Web interface for brownian dynamics simulation of ion transport and its applications to beta-barrel pores (pages 331–339)

      Kyu Il Lee, Sunhwan Jo, Huan Rui, Bernhard Egwolf, Benoît Roux, Richard W. Pastor and Wonpil Im

      Version of Record online: 21 NOV 2011 | DOI: 10.1002/jcc.21952

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    2. You have free access to this content
      New functionalities in the GROMOS biomolecular simulation software (pages 340–353)

      Anna-Pitschna E. Kunz, Jane R. Allison, Daan P. Geerke, Bruno A. C. Horta, Philippe H. Hünenberger, Sereina Riniker, Nathan Schmid and Wilfred F. van Gunsteren

      Version of Record online: 11 NOV 2011 | DOI: 10.1002/jcc.21954

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  3. Erratum

    1. Top of page
    2. Original Articles
    3. Software News and Updates
    4. Erratum
    1. You have free access to this content
      Erratum: Basis set dependence of solute–solvent interaction energy of benzene in water: A HF/DFT study (page 354)

      Laban Bondesson, Elias Rudberg, Yi Luo and Paweł Sałek

      Version of Record online: 22 NOV 2011 | DOI: 10.1002/jcc.21977

      This article corrects:

      Basis set dependence of solute–solvent interaction energy of benzene in water: A HF/DFT study

      Vol. 29, Issue 11, 1725–1732, Version of Record online: 28 FEB 2008

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