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Journal of Computational Chemistry|March 27, 2010
Electron localizability indicators ELI-D and ELIA for highly correlated wavefunctions of homonuclear dimers. II. N2, O2, F2, and Ne2Viktor Bezugly, Pawel Wielgus, Miroslav Kohout, et al.Journal of Computational Chemistry|April 11, 2006
Royal crown-shaped electride Li3-N3-Be containing two superatoms: new knowledge on aromaticityZhi-Ru Li, Fang-Fang Wang, Di Wu, et al.Journal of Computational Chemistry|April 11, 2006
The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO)Dmitri G Fedorov, Kazuo Kitaura, Hui Li, et al.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 FeigPageof 595