Correcting Rate Constants from Anharmonic Molecular Dynamics for Quantum Effects
Felix Schmalz, Wassja A. Kopp, Leif C. Kröger, Kai Leonhard
Abstract
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Topics & Concepts
AnharmonicityReaction rate constantMolecular dynamicsQuantumHydrogen atom abstractionPotential energy surfaceStatistical physicsChemistryHarmonic oscillatorThermodynamicsPhysicsHydrogenQuantum mechanicsComputational chemistryAb initioKineticsAdvanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesProtein Structure and Dynamics