The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts - Vennelakanti, Vyshnavi; Nandy, Aditya; Kulik, Heather J. (Topics in catalysis, 2022)
Keywords: Catalysis; Catalysts; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Coordination compounds; Density functional theory; Exchanging; Free energy; Hartree approximation; Industrial Chemistry/Chemical Engineering; Manganese; Original Paper; Oxidation; Pharmacy; Physical Chemistry; Transition metal compounds; Open shell transition metal catalysts; Density functional theory; C–H activation; Mid-row transition metals; Homogeneous catalysis; Methane conversion