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Journal of Computational Chemistry|June 21, 2008
Prediction of integral membrane protein type by collocated hydrophobic amino acid pairsKe Chen, Yingfu Jiang, Li Du, et al.Journal of Computational Chemistry|November 11, 2008
Stability of N4(2-)-based sandwich-like energetic complexes [N4TiN4]2-: effect of spins and counterionsLin Jin, Yi-Hong DingJournal of Computational Chemistry|November 7, 2008
Investigations of an O-H...S hydrogen bond via Car-Parrinello and path integral molecular dynamicsAneta Jezierska, Jarosław J PanekJournal of Computational Chemistry|August 28, 2007
Understanding topological symmetry: a heuristic approach to its determinationM L Contreras, J Alvarez, D Guajardo, et al.Journal of Computational Chemistry|September 21, 2007
Solvated ensemble averaging in the calculation of partial atomic chargesM Basma, S Sundara, D Calgan, et al.Journal of Computational Chemistry|April 17, 2007
Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionalsYutaka Imamura, Takao Otsuka, Hiromi NakaiJournal of Computational Chemistry|April 14, 2007
Performance of the general amber force field in modeling aqueous POPC membrane bilayersBalázs Jójárt, Tamás A MartinekJournal of Computational Chemistry|February 8, 2007
Theoretical study on the Br + CH3SCH3 reactionHui Zhang, Gui-Ling Zhang, Li Wang, et al.Journal of Computational Chemistry|December 5, 2006
Rehybridization as a general mechanism for maximizing chemical and supramolecular bonding and a driving force for chemical reactionsIgor V Alabugin, Mariappan ManoharanJournal of Computational Chemistry|December 5, 2006
How resonance assists hydrogen bonding interactions: an energy decomposition analysisJohn Frederick Beck, Yirong MoPageof 598