Straightforward computational determination of energy-transfer kinetics through the application of the Marcus theory
Albert Solé‐Daura, Feliu Maseras
Abstract
Energy transfer barriers through affordable calculations. Density functional theory is shown to be a reliable tool to compute barriers between relatively large systems through the application of the classical formulation of the Marcus theory.
Topics & Concepts
Marcus theoryDensity functional theoryEnergy transferTransfer (computing)KineticsStatistical physicsEnergy (signal processing)Computational chemistryComputer scienceChemistryPhysicsClassical mechanicsChemical physicsReaction rate constantQuantum mechanicsParallel computingMolecular Junctions and NanostructuresCO2 Reduction Techniques and CatalystsElectrocatalysts for Energy Conversion