Catalytic materials and chemistry development using a synergistic combination of machine learning and ab initio methods
Nilesh Varadan Orupattur, Samir H. Mushrif, Vinay Prasad
Topics & Concepts
BottleneckBiochemical engineeringCatalysisField (mathematics)Molecular dynamicsChemistryComputer scienceNanotechnologyAb initioComputational chemistryMaterials scienceEngineeringOrganic chemistryMathematicsPure mathematicsEmbedded systemMachine Learning in Materials ScienceTopic ModelingCatalysis and Oxidation Reactions