Journal of Computational Chemistry

Cover image for Vol. 32 Issue 5

15 April 2011

Volume 32, Issue 5

Pages 771–985

    1. Intermolecular potential energy surface for CS2 dimer (pages 797–809)

      Hossein Farrokhpour, Zainab Mombeini, Mansoor Namazian and Michelle L. Coote

      Version of Record online: 12 OCT 2010 | DOI: 10.1002/jcc.21658

      Thumbnail image of graphical abstract
    2. Improving the Wang–Landau algorithm for polymers and proteins (pages 816–821)

      Adam D. Swetnam and Michael P. Allen

      Version of Record online: 12 OCT 2010 | DOI: 10.1002/jcc.21660

      Thumbnail image of graphical abstract
    3. The opsin shift and mechanism of spectral tuning in rhodopsin (pages 854–865)

      Ramkumar Rajamani, Yen-Lin Lin and Jiali Gao

      Version of Record online: 12 OCT 2010 | DOI: 10.1002/jcc.21663

      Thumbnail image of graphical abstract
    4. Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study (pages 886–892)

      Syed Tarique Moin, Thomas S. Hofer, Bernhard R. Randolf and Bernd M. Rode

      Version of Record online: 14 OCT 2010 | DOI: 10.1002/jcc.21670

      Thumbnail image of graphical abstract
    5. Electronic and vibrational linear and nonlinear polarizabilities of Li@C60 and [Li@C60]+ (pages 908–914)

      H. Reis, O. Loboda, A. Avramopoulos, M. G. Papadopoulos, B. Kirtman, J. M. Luis and R. Zaleśny

      Version of Record online: 14 OCT 2010 | DOI: 10.1002/jcc.21674

      Thumbnail image of graphical abstract
    6. Computerized evaluation of mean residence times in multicompartmental linear system and pharmacokinetics (pages 915–931)

      J. M. Villalba, A. J. Barbero, R. Diaz-Sierra, E. Arribas, M. J. Garcia-Meseguer, F. Garcia-Sevilla, M. Garcia-Moreno, J. A. Vidal De Labra and R. Varon

      Version of Record online: 19 OCT 2010 | DOI: 10.1002/jcc.21677

      Thumbnail image of graphical abstract
    7. A minimal implementation of the AMBER–GAUSSIAN interface for ab initio QM/MM-MD simulation (pages 932–942)

      Takuya Okamoto, Kenta Yamada, Yoshiyuki Koyano, Toshio Asada, Nobuaki Koga and Masataka Nagaoka

      Version of Record online: 14 OCT 2010 | DOI: 10.1002/jcc.21678

      Thumbnail image of graphical abstract
    8. Looking for high energy density compounds applicable for propellant among the derivatives of dpo with [BOND]n3, [BOND]ono2, and [BOND]nno2 groups (pages 943–952)

      Gui-Xiang Wang, Xue-Dong Gong, Yan Liu, Hong-Chen Du, Xiao-Juan Xu and He-Ming Xiao

      Version of Record online: 12 OCT 2010 | DOI: 10.1002/jcc.21679

      Thumbnail image of graphical abstract
    9. Multipole electrostatics in hydration free energy calculations (pages 967–977)

      Yue Shi, Chuanjie Wu, Jay W. Ponder and Pengyu Ren

      Version of Record online: 5 OCT 2010 | DOI: 10.1002/jcc.21681

      Thumbnail image of graphical abstract
  1. Software News and Updates

    1. Top of page
    2. Software News and Updates
    1. You have free access to this content
      Automatic analysis of computed catalytic cycles (pages 978–985)

      Andreas Uhe, Sebastian Kozuch and Sason Shaik

      Version of Record online: 12 NOV 2010 | DOI: 10.1002/jcc.21669

      Thumbnail image of graphical abstract

SEARCH

SEARCH BY CITATION