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Journal of Computational Chemistry|January 22, 2004
A practical valence bond method: a configuration interaction method approach with perturbation theoretic facilityLingchun Song, Wei Wu, Qianer Zhang, et al.Journal of Inorganic Biochemistry|June 29, 2004
How do aldehyde side products occur during alkene epoxidation by cytochrome P450? Theory reveals a state-specific multi-state scenario where the high-spin component leads to all side productsSam P de Visser, Devesh Kumar, Sason ShaikMolecules (Basel, Switzerland)|January 21, 2022
On the Nature of the Bonding in Coinage Metal HalidesSlađana Đorđević, Slavko Radenković, Sason Shaik, et al.Journal of the American Chemical Society|April 22, 2004
Oxygen economy of cytochrome P450: what is the origin of the mixed functionality as a dehydrogenase-oxidase enzyme compared with its normal function?Devesh Kumar, Samuël P De Visser, Sason ShaikJournal of the American Chemical Society|June 2, 2005
Theory favors a stepwise mechanism of porphyrin degradation by a ferric hydroperoxide model of the active species of heme oxygenaseDevesh Kumar, Samuël P de Visser, Sason ShaikJournal of the American Chemical Society|January 13, 2006
Kinetic isotope effect is a sensitive probe of spin state reactivity in C-H hydroxylation of N,N-dimethylaniline by cytochrome P450Chunsen Li, Wei Wu, Devesh Kumar, et al.Accounts of Chemical Research|December 6, 2012
A theory for bioinorganic chemical reactivity of oxometal complexes and analogous oxidants: the exchange and orbital-selection rulesDandamudi Usharani, Deepa Janardanan, Chunsen Li, et al.Journal of the American Chemical Society|June 29, 2006
Two-state reactivity in alkane hydroxylation by non-heme iron-oxo complexesHajime Hirao, Devesh Kumar, Lawrence Que, et al.Journal of Chemical Theory and Computation|November 26, 2015
Which Density Functional Is the Best in Computing C-H Activation Energies by Pincer Complexes of Late Platinum Group Metals?Wenzhen Lai, Jiannian Yao, Sason Shaik, et al.The Journal of Physical Chemistry. B|February 12, 2010
An acyl group makes a difference in the reactivity patterns of cytochrome P450 catalyzed N-demethylation of substituted N,N-dimethylbenzamides-high spin selective reactionsYong Wang, Dongmei Li, Keli Han, et al.Pageof 30