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ACS Physical Chemistry Au|May 27, 2024
My Vision of Electric-Field-Aided Chemistry in 2050Sason ShaikThe Journal of Physical Chemistry. A|July 11, 2006
Ferromagnetic bonding: high spin copper clusters (n+1)Cu(n); n = 2-14) devoid of electron pairs but possessing strong bondingSam P de Visser, Devesh Kumar, Mark Danovich, et al.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 ShaikJournal of the American Chemical Society|March 9, 2006
A combined kinetic-quantum mechanical model for assessment of catalytic cycles: application to cross-coupling and Heck reactionsSebastian Kozuch, Sason ShaikThe Journal of Organic Chemistry|June 21, 2021
Resolving Entangled Reactivity Modes through External Electric Fields and Substitution: Application to E2/SN2 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 ShaikPageof 30