Applied Surface Science · 2022 · 39 citations · 51 references
Natural SciencesChemical EngineeringChemistryCatalysisComputational ChemistrySurface ScienceCatalyst DesignCatalyst SynthesisCatalytic MaterialsElectrochemical SynthesisElectrode MaterialsSurface PhysicsAmmonia Synthesis CatalysisCatalytic Surface NanostructuresComputational ScreeningElectrochemical Synthesis Of CatalystsSingle-atom CatalysisSingle-atom Catalyst DesignSingle-atom CatalystsSingle-site Catalysts
51
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
Self-Consistent Equations Including Exchange and Correlation Effects
W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text