Artificial Intelligence and QM/MM with a Polarizable Reactive Force Field for Next-Generation Electrocatalysts
Saber Naserifar, Yalu Chen, Soonho Kwon, Hai Xiao, William A. Goddard
Topics & Concepts
QM/MMPolarizabilityField (mathematics)Force field (fiction)Materials scienceNanotechnologyComputer scienceChemistryPhysicsArtificial intelligenceComputational chemistryMolecular dynamicsQuantum mechanicsMoleculeMathematicsPure mathematicsMachine Learning in Materials ScienceElectrocatalysts for Energy ConversionAdvanced Memory and Neural Computing