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Journal of the American Chemical Society|March 19, 2011
Can ferric-superoxide act as a potential oxidant in P450(cam)? QM/MM investigation of hydroxylation, epoxidation, and sulfoxidationWenzhen Lai, Sason ShaikJournal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|March 5, 2011
Lessons on O2 and NO bonding to heme from ab initio multireference/multiconfiguration and DFT calculationsSason Shaik, Hui ChenJournal of the American Chemical Society|June 22, 2006
Two-state reactivity, electromerism, tautomerism, and "surprise" isomers in the formation of compound II of the enzyme horseradish peroxidase from the principal species, compound IEtienne Derat, Sason ShaikThe Journal of Organic Chemistry|June 21, 2021
Resolving Entangled Reactivity Modes through External Electric Fields and Substitution: Application to E<sub>2</sub>/S<sub>N</sub>2 ReactionsThijs Stuyver, Sason ShaikThe Journal of Physical Chemistry. B|May 26, 2006
The Poulos-Kraut mechanism of Compound I formation in horseradish peroxidase: a QM/MM studyEtienne Derat, Sason ShaikJournal of the American Chemical Society|November 12, 2020
Unifying Conceptual Density Functional and Valence Bond Theory: The Hardness-Softness Conundrum Associated with Protonation Reactions and Uncovering Complementary Reactivity ModesThijs Stuyver, Sason ShaikJournal of the American Chemical Society|January 30, 2016
Interplay of Tunneling, Two-State Reactivity, and Bell-Evans-Polanyi Effects in C-H Activation by Nonheme Fe(IV)O OxidantsDebasish Mandal, Sason ShaikAngewandte Chemie (International Ed. in English)|May 2, 2018
Valence Bond Diagrams and Chemical ReactivitySason Shaik, Avital ShurkiJournal of Chemical Theory and Computation|December 1, 2015
Bound Triplet Pairs in the Highest Spin States of Coinage Metal ClustersDavid Danovich, Sason ShaikRSC Advances|May 18, 2013
How Do Perfluorinated Alkanoic Acids Elicit Cytochrome P450 to Catalyze Methane Hydroxylation? An MD and QM/MM StudyChunsen Li, Sason ShaikPageof 34