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Journal of Computational Chemistry|August 20, 2008
Strategies to model the near-solute solvent molecular density/polarizationPei-Kun Yang, Carmay LimJournal of Computational Chemistry|August 20, 2008
Toward accurate relative energy predictions of the bioactive conformation of drugsKeith T Butler, F Javier Luque, Xavier BarrilJournal of Computational Chemistry|July 17, 2008
Site specificity of the (alpha)C--H bond dissociation energy for a naturally occurring beta-hairpin peptide-An ab initio studyWan-Chun Cheng, Soonmin Jang, Chen-Chang Wu, et al.Journal of Computational Chemistry|July 17, 2008
Møller-Plesset perturbation energies and distances for HeC(20) extrapolated to the complete basis set limitA J C VarandasJournal of Computational Chemistry|July 17, 2008
An efficient algorithm for energy gradients and orbital optimization in valence bond theoryLingchun Song, Jinshuai Song, Yirong Mo, et al.Journal of Computational Chemistry|August 12, 2006
Ab initio QM/MM dynamics of H3O+ in waterPathumwadee Intharathep, Anan Tongraar, Kritsana SagarikJournal of Computational Chemistry|August 1, 2009
Electronic structures of heme a of cytochrome c oxidase in the redox states--charge density migration to the propionate groups of heme aYu Takano, Haruki NakamuraJournal of Computational Chemistry|December 19, 2008
Conceptual DFT properties-based 3D QSAR: analysis of inhibitors of the nicotine metabolizing CYP2A6 enzymeSofie Van Damme, Patrick BultinckJournal of Computational Chemistry|March 11, 2009
MCCE2: improving protein pKa calculations with extensive side chain rotamer samplingYifan Song, Junjun Mao, M R GunnerJournal of Computational Chemistry|May 30, 2009
Computational studies on electron and proton transfer in phenol-imidazole-base triadsShihai Yan, Sunwoo Kang, Tomoyuki Hayashi, et al.Pageof 598