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Journal of Computational Chemistry|October 25, 2006
A survey of recent developments in ab initio valence bond theoryPhilippe C Hiberty, Sason ShaikAccounts of Chemical Research|January 12, 2019
Cytochrome P450-The Wonderful Nanomachine Revealed through Dynamic Simulations of the Catalytic CycleKshatresh Dutta Dubey, Sason ShaikJournal of the American Chemical Society|December 27, 2017
Choreography of the Reductase and P450BM3 Domains Toward Electron Transfer Is Instigated by the SubstrateKshatresh Dutta Dubey, Sason ShaikThe Journal of Physical Chemistry Letters|March 24, 2022
Critical Roles of Exchange and Superexchange Interactions in Dictating Electron Transfer and Reactivity in MetalloenzymesBinju Wang, Peng Wu, Sason ShaikJournal of Computational Chemistry|February 23, 2011
Automatic analysis of computed catalytic cyclesAndreas Uhe, Sebastian Kozuch, Sason ShaikJournal of the American Chemical Society|November 8, 2017
Electronic Effects on Room-Temperature, Gas-Phase C-H Bond Activations by Cluster Oxides and Metal Carbides: The Methane ChallengeHelmut Schwarz, Sason Shaik, Jilai LiJournal of the American Chemical Society|January 30, 2020
Oriented External Electric Fields and Ionic Additives Elicit Catalysis and Mechanistic Crossover in Oxidative Addition ReactionsJyothish Joy, Thijs Stuyver, Sason ShaikAngewandte Chemie (International Ed. in English)|August 2, 2023
Two-Way Catalysis in a Diels-Alder Reaction Limits Inhibition Induced by an External Electric FieldKarthik Gopakumar, Sason Shaik, Rajeev RamananJournal of the American Chemical Society|December 22, 2010
Does the TauD enzyme always hydroxylate alkanes, while an analogous synthetic non-heme reagent always desaturates them?Dandamudi Usharani, Deepa Janardanan, Sason ShaikJournal of the American Chemical Society|June 28, 2007
What is the active species of cytochrome P450 during camphor hydroxylation? QM/MM studies of different electronic states of compound I and of reduced and oxidized iron-oxo intermediatesAhmet Altun, Sason Shaik, Walter ThielPageof 30