Journal of Materials Chemistry C · 2022 · 21 citations · 63 references
Natural SciencesChemistryPhysicsCatalysisComputational ChemistryMaterials ChemistryAb Initio MethodsPhotocatalysisPhotochemistryPhotocatalyst DesignPhotocatalytic MaterialsPhotocatalytic SynthesisPhotocatalytic Water Splitting
DFT calculations predict a novel 2D carbon allotrope ( C 2 mm -graphyne) and imply excellent photocatalytic potentials of its extended systems.
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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
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Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations
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Projector augmented-wave method
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