Chemical Engineering Journal · 2021 · 39 citations · 36 references
Materials ScienceChemical EngineeringCatalytic ApplicationEngineeringCo2 ElectroreductionTransition Metal CarbidesSingle-atom CatalystCatalysisChemistryCatalyst PreparationCatalytic ProcessElectrochemistry
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Projector augmented-wave method
Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 87.4K citations
Self-Consistent Equations Including Exchange and Correlation Effects
W. Kohn, L. J. Sham · Physical Review · 1965 · 61.8K citations · Full text
<i>Ab initio</i>molecular dynamics for liquid metals
Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 43.6K citations