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Current Opinion in Chemical Biology|November 5, 2002
Two-state reactivity mechanisms of hydroxylation and epoxidation by cytochrome P-450 revealed by theorySason Shaik, Samuël P de Visser, François Ogliaro, et al.Archives of Biochemistry and Biophysics|July 27, 2010
The reaction mechanism of allene oxide synthase: Interplay of theoretical QM/MM calculations and experimental investigationsKyung-Bin Cho, Wenzhen Lai, Mats Hamberg, et al.Journal of Computational Chemistry|September 27, 2017
Hydrogen- and Halogen-Bonds between Ions of like Charges: Are They Anti-Electrostatic in Nature?Changwei Wang, Yuzhuang Fu, Lina Zhang, et al.Journal of the American Chemical Society|December 17, 2014
How does tunneling contribute to counterintuitive H-abstraction reactivity of nonheme Fe(IV)O oxidants with alkanes?Debasish Mandal, Rajeev Ramanan, Dandamudi Usharani, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|May 1, 2014
The nature of the fourth bond in the ground state of C2: the quadruple bond conundrumDavid Danovich, Philippe C Hiberty, Wei Wu, et al.Journal of the American Chemical Society|May 17, 2008
Electron transfer activation of chromopyrrolic acid by cytochrome p450 en route to the formation of an antitumor indolocarbazole derivative: theory supports experimentYong Wang, Hajime Hirao, Hui Chen, et al.Journal of Chemical Information and Modeling|February 7, 2022
Local Electric Fields Dictate Function: The Different Product Selectivities Observed for Fatty Acid Oxidation by Two Deceptively Very Similar P450-Peroxygenases OleT and BSβShalini Yadav, Sason Shaik, Shakir Ali Siddiqui, et al.Chemical Society Reviews|April 9, 2014
A tutorial for understanding chemical reactivity through the valence bond approachDandamudi Usharani, Wenzhen Lai, Chunsen Li, et al.Journal of the American Chemical Society|July 9, 2004
A predictive pattern of computed barriers for C-h hydroxylation by compound I of cytochrome p450Sam P de Visser, Devesh Kumar, Shimrit Cohen, et al.Journal of Chemical Theory and Computation|November 24, 2015
Spin-Orbit Coupling and Outer-Core Correlation Effects in Ir- and Pt-Catalyzed C-H ActivationKejuan Chen, Guiling Zhang, Hui Chen, et al.Pageof 34