Reaction dynamics of Diels–Alder reactions from machine learned potentials
Tom A. Young, Tristan Johnston-Wood, Hanwen Zhang, Fernanda Duarte
Abstract
-quality classical and quantum dynamics, and obtain dynamical quantities such as product ratios and free energies from non-static methods. For ambimodal reactions, product distributions were found to be strongly dependent on the QM method and less so on the type of dynamics propagated.
Topics & Concepts
Ab initioQuantumProduct (mathematics)Computational chemistryDiels–Alder reactionReaction dynamicsDynamics (music)Computer scienceChemistryStatistical physicsPhysicsMathematicsQuantum mechanicsOrganic chemistryMoleculeAcousticsCatalysisGeometryMachine Learning in Materials ScienceComputational Drug Discovery MethodsAdvanced Chemical Physics Studies