Journal of Computational Chemistry

Cover image for Journal of Computational Chemistry

30 July 2010

Volume 31, Issue 10

Pages 1945–2086

  1. Review

    1. Top of page
    2. Review
    1. A massively multicore parallelization of the Kohn-Sham energy gradients (pages 2008–2013)

      Philip Brown, Christopher J. Woods, Simon McIntosh-Smith and Frederick R. Manby

      Version of Record online: 1 FEB 2010 | DOI: 10.1002/jcc.21485

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    2. Reaction mechanism of methanol decomposition on Pt-based model catalysts: A theoretical study (pages 2023–2037)

      Cui-Yu Niu, Jiao Jiao, Bin Xing, Gui-Chang Wang and Xian-He Bu

      Version of Record online: 15 JAN 2010 | DOI: 10.1002/jcc.21487

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    3. Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments (pages 2046–2055)

      Hasan Pašalić, Adélia J. A. Aquino, Daniel Tunega, Georg Haberhauer, Martin H. Gerzabek, Herbert C. Georg, Tatiane F. Moraes, Kaline Coutinho, Sylvio Canuto and Hans Lischka

      Version of Record online: 1 FEB 2010 | DOI: 10.1002/jcc.21491

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    4. The choice of internal coordinates in complex chemical systems (pages 2078–2086)

      Károly Németh, Matt Challacombe and Michel Van Veenendaal

      Version of Record online: 19 JAN 2010 | DOI: 10.1002/jcc.21494

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