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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.Journal of Computational Chemistry|August 20, 2008
MeTA studio: a cross platform, programmable IDE for computational chemistV GaneshJournal of Computational Chemistry|July 26, 2008
Theoretical understanding on the v(1)-SO4(2-) band perturbed by the formation of magnesium sulfate ion pairsHao Zhang, Yun-Hong Zhang, Feng WangJournal of Computational Chemistry|September 6, 2008
Conformational dependence of charges in protein simulationsPär Söderhjelm, Ulf RydePageof 598