Journal of Materials Chemistry A · 2024 · 23 citations · 107 references
Natural SciencesChemistrySpectroscopyElectronic StructureMolecular Orbital TheoryReactive Oxygen SpeciesRedox ChemistrySurface OxidationElectron Transfer PathwaysElectronic Structure AnalysisIon MigrationIon Migration PathwaysMechanistic ElucidationOxidation BarriersOxidation Mechanisms
Electronic structure signatures of oxygen ion migration highlight new fundamental descriptors of the oxygen migration barrier based on the electronic structure of the local chemical environment.
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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