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Journal of Chemical Theory and Computation|November 26, 2015
How Accurate Can a Local Coupled Cluster Approach Be in Computing the Activation Energies of Late-Transition-Metal-Catalyzed Reactions with Au, Pt, and Ir?Runhua Kang, Wenzhen Lai, Jiannian Yao, et al.Inorganic Chemistry|April 9, 2013
What factors control O2 binding and release thermodynamics in mononuclear ruthenium water oxidation catalysts? A theoretical explorationGuiling Zhang, Kejuan Chen, Hui Chen, et al.The Journal of Physical Chemistry. B|June 15, 2007
Theoretical study of N-demethylation of substituted N,N-dimethylanilines by cytochrome P450: the mechanistic significance of kinetic isotope effect profilesYong Wang, Devesh Kumar, Chuanlu Yang, et al.Journal of the American Chemical Society|May 5, 2011
The directive of the protein: how does cytochrome P450 select the mechanism of dopamine formation?Patric Schyman, Wenzhen Lai, Hui Chen, et al.Journal of the American Chemical Society|October 16, 2013
Dichotomous hydrogen atom transfer vs proton-coupled electron transfer during activation of X-H bonds (X = C, N, O) by nonheme iron-oxo complexes of variable basicityDandamudi Usharani, David C Lacy, A S Borovik, et al.Journal of the American Chemical Society|December 7, 2018
Intrinsic Reactivity of Diatomic 3d Transition-Metal Carbides in the Thermal Activation of Methane: Striking Electronic Structure EffectsCaiyun Geng, Thomas Weiske, Jilai Li, et al.Journal of the American Chemical Society|September 30, 2005
Principal active species of horseradish peroxidase, compound I: a hybrid quantum mechanical/molecular mechanical studyEtienne Derat, Shimrit Cohen, Sason Shaik, et al.Journal of Chemical Theory and Computation|November 25, 2015
Trends in Aromatic Oxidation Reactions Catalyzed by Cytochrome P450 Enzymes: A Valence Bond ModelingSason Shaik, Petr Milko, Patric Schyman, et al.Inorganic Chemistry|June 27, 2014
Probing ligand effects on O-O bond formation of Ru-catalyzed water oxidation: a computational surveyRunhua Kang, Kejuan Chen, Jiannian Yao, et al.JACS Au|December 29, 2023
Designed Local Electric Fields-Promising Tools for Enzyme EngineeringShakir Ali Siddiqui, Thijs Stuyver, Sason Shaik, et al.Pageof 30