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Journal of Computational Chemistry|August 29, 2013
Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theorySebastian Kozuch, Jan M L MartinOrganic Letters|June 7, 2024
Quantum Tunneling Instability in Pericyclic Reactions: The Cheletropic, Coarctate, and Ene CasesAlexander Frenklach, Hila Amlani, Sebastian KozuchProceedings of the National Academy of Sciences of the United States of America|December 28, 2006
Structure and quantum chemical characterization of chloroperoxidase compound 0, a common reaction intermediate of diverse heme enzymesKarin Kühnel, Etienne Derat, James Terner, et al.Journal of the American Chemical Society|May 28, 2019
Fenton-Derived OH Radicals Enable the MPnS Enzyme to Convert 2-Hydroxyethylphosphonate to Methylphosphonate: Insights from Ab Initio QM/MM MD SimulationsBinju Wang, Zexing Cao, Carme Rovira, et al.The Journal of Physical Chemistry. B|July 4, 2008
Quantum mechanical/molecular mechanical study on the mechanisms of compound I formation in the catalytic cycle of chloroperoxidase: an overview on heme enzymesHui Chen, Hajime Hirao, Etienne Derat, et al.Journal of Chemical Theory and Computation|December 2, 2015
Covalent Excited States of Polyenes C2nH2n+2 (n = 2-8) and Polyenyl Radicals C2n-1H2n+1 (n = 2-8): An Ab Initio Valence Bond StudyJunjing Gu, Yonghui Lin, Ben Ma, et al.The Journal of Physical Chemistry. B|June 15, 2007
Theoretical study of N-demethylation of substituted N,N-dimethylanilines by cytochrome P450: the mechanistic significance of kinetic isotope effect profilesYong Wang, Devesh Kumar, Chuanlu Yang, et al.Journal of Computational Chemistry|May 27, 2015
The origins of the directionality of noncovalent intermolecular interactionsChangwei Wang, Liangyu Guan, David Danovich, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|May 14, 2004
The ground and excited states of polyenyl radicals C2n-1H2n + 1 (n = 2-13): a valence bond studyYan Luo, Lingchun Song, Wei Wu, et al.Journal of the American Chemical Society|May 5, 2011
The directive of the protein: how does cytochrome P450 select the mechanism of dopamine formation?Patric Schyman, Wenzhen Lai, Hui Chen, et al.Pageof 34