Nature Chemistry · 2024 · 161 citations · 54 references
Natural SciencesChemical EngineeringChemistryCrystal StructureMaterials ChemistryNanomaterialsCoordination PolymersCrystal EngineeringIntermolecular ForcesSelf-assemblySupramolecular MaterialsFramework FlexibilityMetal-organic FrameworksMetal-organic Self-assemblyWater SplittingWater-splitting 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
Self-Consistent Equations Including Exchange and Correlation Effects
W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text