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The Journal of Physical Chemistry Letters|August 18, 2015
Investigating Superoxide Transfer through a μ-1,2-O2 Bridge between Nonheme Ni(III)-Peroxo and Mn(II) Species by DFT Methods to Bridge Theoretical and Experimental ViewsKyung-Bin Cho, Jaeheung Cho, Sason Shaik, et al.Accounts of Chemical Research|September 25, 2025
Oriented Electric Fields─Universal CatalystsSason Shaik, David Danovich, Surajit Kalita, et al.Chemical Science|March 24, 2018
MD simulations and QM/MM calculations show that single-site mutations of cytochrome P450<sub>BM3</sub> alter the active site's complexity and the chemoselectivity of oxidation without changing the active speciesKshatresh Dutta Dubey, Binju Wang, Manu Vajpai, et al.The Journal of Physical Chemistry. B|April 15, 2010
How does the reductase help to regulate the catalytic cycle of cytochrome P450 3A4 using the conserved water channel?Dan Fishelovitch, Sason Shaik, Haim J Wolfson, et al.Journal of the American Chemical Society|December 15, 2006
Proton-shuffle mechanism of O-O activation for formation of a high-valent oxo-iron species of bleomycinDevesh Kumar, Hajime Hirao, Sason Shaik, et al.Journal of the American Chemical Society|May 6, 2020
How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization PerspectiveThijs Stuyver, Frank De Proft, Paul Geerlings, et al.Chemical Society Reviews|December 23, 2015
To rebound or dissociate? This is the mechanistic question in C-H hydroxylation by heme and nonheme metal-oxo complexesKyung-Bin Cho, Hajime Hirao, Sason Shaik, et al.Journal of the American Chemical Society|July 17, 2003
Can a single oxidant with two spin states masquerade as two different oxidants? A study of the sulfoxidation mechanism by cytochrome p450Pankaz K Sharma, Samuël P De Visser, Sason ShaikPhysical Chemistry Chemical Physics : PCCP|May 2, 2013
Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C-H bond activation by non-heme iron(IV)-oxo coresShengfa Ye, Cai-Yun Geng, Sason Shaik, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|February 17, 2016
The Quadruple Bonding in C2 Reproduces the Properties of the MoleculeSason Shaik, David Danovich, Benoit Braida, et al.Pageof 34