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Neural Network Corrections to Intermolecular Interaction Terms of a Molecular Force Field Capture Nuclear Quantum Effects in Calculations of Liquid Thermodynamic Properties

Journal of Chemical Theory and Computation
2024-02-13 | Journal article
DOI: 10.1021/acs.jctc.3c00921
Contributors: Igor V. Kurnikov; Leonid Pereyaslavets; Ganesh Kamath; Serzhan N. Sakipov; Ekaterina Voronina; Oleg Butin; Alexey Illarionov; Igor Leontyev; Grzegorz Nawrocki; Mikhail Darkhovskiy et al.
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Epoxidation Catalyzed by the Nonheme Iron(II)- and 2-Oxoglutarate-Dependent Oxygenase, AsqJ: Mechanistic Elucidation of Oxygen Atom Transfer by a Ferryl Intermediate

Journal of the American Chemical Society
2020-04-01 | Journal article
DOI: 10.1021/jacs.0c00484
Contributors: Jikun Li; Hsuan-Jen Liao; Yijie Tang; Jhih-Liang Huang; Lide Cha; Te-Sheng Lin; Justin L. Lee; Igor V. Kurnikov; Maria G. Kurnikova; Wei-chen Chang et al.
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