Ab initio metadynamics calculations reveal complex interfacial effects in acetic acid deprotonation dynamics
Sohag Biswas, Bryan M. Wong
Topics & Concepts
MetadynamicsDeprotonationComputational chemistryAb initioAb initio quantum chemistry methodsDynamics (music)Chemical physicsChemistryMolecular dynamicsAcetic acidMaterials scienceOrganic chemistryPhysicsMoleculeIonAcousticsRadioactive element chemistry and processingZeolite Catalysis and SynthesisSurface Chemistry and Catalysis