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Towards the computational design of solid catalysts

Nature Chemistry · 2009 · Vol. 1(1) · pp. 37–46
Jens K. NørskovThomas BligaardJan RossmeislClaus H. Christensen
Electrocatalysts for Energy ConversionMachine Learning in Materials ScienceCatalytic Processes in Materials ScienceCatalysisChemistryReactivity (psychology)Density functional theoryNanotechnologyBiochemical engineeringTransition metalComputational chemistryOrganic chemistryMaterials science

MeSH terms

AcetyleneAlloysCarbon MonoxideCatalysisEthylene OxideHydrogenModels, TheoreticalOxidation-ReductionTransition Elements
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References
Generalized Gradient Approximation Made Simple
Physical Review Letters · 1996 · 205,888 citations
Van der Waals Density Functional for General Geometries
Physical Review Letters · 2004 · 5,523 citations
Trends in the Exchange Current for Hydrogen Evolution
Journal of The Electrochemical Society · 2005 · 5,664 citations
Biomimetic Hydrogen Evolution:  MoS<sub>2</sub>Nanoparticles as Catalyst for Hydrogen Evolution
Journal of the American Chemical Society · 2005 · 3,959 citations
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