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Journal of Computational Chemistry|October 3, 2007
Structure and dynamics of phospholipid bilayers using recently developed general all-atom force fieldsLula Rosso, Ian R GouldJournal of Computational Chemistry|July 11, 2008
Dispersion in the Mott insulator UO2: A comparison of photoemission spectroscopy and screened hybrid density functional theoryLindsay E Roy, Tomasz Durakiewicz, Richard L Martin, et al.Journal of Computational Chemistry|August 28, 2007
Excited states of GFP chromophore and active site studied by the SAC-CI method: effect of protein-environment and mutationsJun-Ya Hasegawa, Kazuhiro Fujimoto, Ben Swerts, et al.Journal of Computational Chemistry|August 28, 2007
IDEA: interface dynamics and energetics algorithmD Duca, G Barone, S Giuffrida, et al.Journal of Computational Chemistry|August 28, 2007
Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: the density functional modelsAnan Wu, Ying Zhang, Xin Xu, et al.Journal of Computational Chemistry|August 28, 2007
Theoretical investigation on the protonation reactions and products of the stable [N,C,C,S] isomersWei Kan, Hai-Tao Yu, Hong-Gang Fu, et al.Journal of Computational Chemistry|November 28, 2008
Accurate prediction of heats of formation by a combined method of B3LYP and neural network correctionJianming Wu, Xin XuJournal of Computational Chemistry|November 28, 2008
Modeling the H bond donor strength of -OH, -NH, and -CH sites by local molecular parametersJohannes Schwöbel, Ralf-Uwe Ebert, Ralph Kühne, et al.Journal of Computational Chemistry|August 20, 2008
MSINDO study of acid promoted dissolution of planar MgO and NiO surfacesDarren J Simpson, Thomas Bredow, Andrea R GersonJournal of Computational Chemistry|August 20, 2008
Comparison of some representative density functional theory and wave function theory methods for the studies of amino acidsWenbo Yu, Lei Liang, Zijing Lin, et al.Pageof 594