<i>Ab initio</i> molecular dynamics with enhanced sampling in heterogeneous catalysis
GiovanniMaria Piccini, Mal‐Soon Lee, Simuck F. Yuk, Difan Zhang, Greg Collinge, Loukas Kollias, Manh‐Thuong Nguyen, Vassiliki‐Alexandra Glezakou, Roger Rousseau
Abstract
Enhanced sampling ab initio simulations enable to study chemical phenomena in catalytic systems including thermal effects & anharmonicity, & collective dynamics describing enthalpic & entropic contributions, which can significantly impact on reaction free energy landscapes.
Topics & Concepts
AnharmonicityAb initioCatalysisMolecular dynamicsComputational chemistryChemical physicsDynamics (music)ChemistrySampling (signal processing)Ab initio quantum chemistry methodsPhysicsMoleculeQuantum mechanicsOrganic chemistryOpticsAcousticsDetectorMachine Learning in Materials ScienceCatalysis and Oxidation ReactionsAdvanced Chemical Physics Studies