Applied Materials Today · 2024 · 30 citations · 57 references
Natural SciencesChemical EngineeringChemistryCatalysisElectrochemical EngineeringElectrochemistryCatalyst DesignCatalytic MaterialsCatalytic MechanismsElectrode MaterialsRedox-active MaterialsSupported CatalystsNitrogen Reduction ReactionSingle-atom CatalysisSingle-atom Catalyst DesignSingle-atom CatalystsSupported Electrocatalysts
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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
From molecules to solids with the DMol3 approach
B. Delley · The Journal of Chemical Physics · 2000 · 10.9K citations · Full text
Natural Sciences, Chemistry, Physics +12
Single-atom catalysis of CO oxidation using Pt1/FeOx
Botao Qiao, Aiqin Wang, Xiaofeng Yang et al. · Nature Chemistry · 2011 · 7.3K citations
<i>Ab initio</i> energy-adjusted pseudopotentials for elements of groups 13–17
Andreas Bergner, Michael Dolg, W. Küchle et al. · Molecular Physics · 1993 · 2.8K citations
Natural Sciences, Chemistry, Physics +13