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Chemistry (Weinheim an Der Bergstrasse, Germany)|March 4, 2005
Multistate reactivity in styrene epoxidation by compound I of cytochrome p450: mechanisms of products and side products formationDevesh Kumar, Sam P de Visser, Sason ShaikAngewandte Chemie (International Ed. in English)|February 26, 2020
Oriented (Local) Electric Fields Drive the Millionfold Enhancement of the H-Abstraction Catalysis Observed for Synthetic Metalloenzyme AnaloguesThijs Stuyver, Rajeev Ramanan, Dibyendu Mallick, et al.Journal of the American Chemical Society|August 4, 2022
Valence-Inverted States of Nickel(II) Complexes Perform Facile C-H Bond ActivationShaohong Wang, Pengchen Ma, Sason Shaik, et al.Journal of the American Chemical Society|October 5, 2006
QM/MM study of mechanisms for compound I formation in the catalytic cycle of cytochrome P450camJingjing Zheng, Dongqi Wang, Walter Thiel, et al.Journal of the American Chemical Society|August 24, 2006
Does substrate oxidation determine the regioselectivity of cyclohexene and propene oxidation by cytochrome p450?Shimrit Cohen, Sebastian Kozuch, Carina Hazan, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|May 20, 2011
How can theory predict the selectivity of palladium-catalyzed cross-coupling of pristine aromatic molecules?Rinat Meir, Sebastian Kozuch, Andreas Uhe, et al.Angewandte Chemie (International Ed. in English)|May 9, 2012
Hydrogen-abstraction reactivity patterns from A to Y: the valence bond wayWenzhen Lai, Chunsen Li, Hui Chen, et al.Journal of Chemical Theory and Computation|November 25, 2015
Assessment of Theoretical Methods for Complexes of Gold(I) and Gold(III) with Unsaturated Aliphatic Hydrocarbon: Which Density Functional Should We Choose?Runhua Kang, Hui Chen, Sason Shaik, et al.The Journal of Physical Chemistry. B|December 17, 2008
First half-reaction mechanism of nitric oxide synthase: the role of proton and oxygen coupled electron transfer in the reaction by quantum mechanics/molecular mechanicsKyung-Bin Cho, Maria Angels Carvajal, Sason ShaikJournal of the American Chemical Society|July 12, 2008
A valence bond modeling of trends in hydrogen abstraction barriers and transition states of hydroxylation reactions catalyzed by cytochrome P450 enzymesSason Shaik, Devesh Kumar, Sam P de VisserPageof 30