The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts
Vyshnavi Vennelakanti, Aditya Nandy, Heather J. Kulik
Topics & Concepts
CatalysisDensity functional theoryChemistryOpen shellEnergeticsSpin statesHybrid functionalTransition stateComputational chemistryChemical physicsThermodynamicsPhysicsInorganic chemistryOrganic chemistryCO2 Reduction Techniques and CatalystsCatalytic Processes in Materials ScienceElectrocatalysts for Energy Conversion