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Journal of Computational Chemistry|July 16, 2009
On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materialsYves Noel, Philippe D'arco, Raffaella Demichelis, et al.Journal of Computational Chemistry|June 25, 2009
Chloride ion conduction without water coordination in the pore of ClC proteinYoun Jo Ko, Won Ho JoJournal of Computational Chemistry|August 6, 2009
Interaction energy and the shift in OH stretch frequency on hydrogen bonding for the H2O --> H2O, CH3OH --> H2O, and H2O --> CH3OH dimersRichard Kramer Campen, James D KubickiJournal of Computational Chemistry|May 4, 2007
Prediction of refractive index of vinyl polymers by using density functional theoryXinliang Yu, Bing Yi, Xueye WangJournal of Computational Chemistry|May 4, 2007
Efficient algorithm for "on-the-fly" error analysis of local or distributed serially correlated dataDavid R Kent, Richard P Muller, Amos G Anderson, et al.Journal of Computational Chemistry|September 19, 2007
Conformational memories with variable bond anglesRobert M Whitnell, Dow P Hurst, Patricia H Reggio, et al.Journal of Computational Chemistry|September 13, 2007
Accurate prediction of protonation state as a prerequisite for reliable MM-PB(GB)SA binding free energy calculations of HIV-1 protease inhibitorsKitiyaporn Wittayanarakul, Supot Hannongbua, Michael FeigJournal of Computational Chemistry|September 13, 2007
Theoretical elucidation of the rhodium-catalyzed [4 + 2] annulation reactionsCai-Yun Geng, Ji-Lai Li, Xu-Ri Huang, et al.Journal of Computational Chemistry|September 13, 2007
High-spin versus broken symmetry-Effect of DFT spin density representation on the geometries of three diiron (III) model compoundsR C Binning, Daniel E BaceloJournal of Computational Chemistry|July 4, 2007
McLafferty rearrangement of the radical cations of butanal and 3-fluorobutanal: a theoretical investigation of the concerted and stepwise mechanismsDaniel Norberg, Nessima Salhi-BenachenhouPageof 598