Nature · 2025 · 179 citations · 49 references
Natural SciencesChemical EngineeringChemistryCatalysisComputational ChemistryPhysical ChemistryCatalyst DesignCatalytic MechanismsMetal-ligand BondingMolecular BondingMolecular Orbital TheorySupported CatalystsMetal-support InteractionsSingle-atom CatalysisSingle-atom Catalysts
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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
Projector augmented-wave method
Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations
Natural Sciences, Chemistry, Physics +17