Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry
Raimón Fabregat, Alberto Fabrizio, Benjamin Meyer, Daniel Hollas, Clémence Corminbœuf
Abstract
free energy landscapes of molecules whose stability is determined by a subtle interplay between variations in the underlying potential energy and conformational entropy (i.e., a bridged asymmetrically polarized dithiacyclophane and a widely used organocatalyst) both in the gas phase and in solution (implicit solvent).
Topics & Concepts
ReplicaPython (programming language)Ab initioHamiltonian (control theory)Computer scienceModular designStatistical physicsPotential energyMoleculeAb initio quantum chemistry methodsComputational chemistryChemistryChemical physicsComputational sciencePhysicsQuantum mechanicsMathematical optimizationMathematicsVisual artsArtOperating systemMachine Learning in Materials ScienceSpectroscopy and Quantum Chemical StudiesCatalysis and Oxidation Reactions