Journal of Materials Chemistry A · 2023 · 44 citations · 37 references
Natural SciencesChemical EngineeringChemistryCatalysisPhysical ChemistryTheoretical ChemistryCatalysis ModelingCatalyst DesignCatalytic Reaction EngineeringDensity Functional TheoryMolecular Orbital TheoryCatalyst DiscoveryCatalyst Structure - Activity RelationshipsCatalyst Structure-activity RelationshipsDensity Functional Theory In CatalysisSingle-atom CatalysisSingle-atom Catalyst DesignSingle-atom CatalystsSingle-site Catalysts
Through a combination of density functional theory and machine learning, the intrinsic factors underlying the activation of peroxymonosulfate on a range of single-atom catalysts were revealed.
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16
From molecules to solids with the DMol3 approach
B. Delley · The Journal of Chemical Physics · 2000 · 10.9K citations · Full text
Natural Sciences, Chemistry, Physics +12