Journal of Materials Chemistry A · 2017 · 359 citations · 52 references
Natural SciencesChemical EngineeringChemistryCatalysisMachine LearningReaction EngineeringCatalyst CharacterizationCatalyst DesignCatalytic MaterialsCatalytic Reaction EngineeringCatalytic Reaction KineticsChemical Kinetics ModelingBimetallic CatalystsCatalyst DiscoveryCatalyst OptimizationCatalyst Performance EvaluationCatalyst ScreeningCatalyst Structure - Activity RelationshipsHigh-throughput Screening AssaysHolistic Learning Models
We present a holistic machine-learning framework for rapid screening of bimetallic catalysts with the aid of the descriptor-based kinetic analysis.
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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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Fabián Pedregosa, Gaël Varoquaux, Alexandre Gramfort et al. · arXiv (Cornell University) · 2012 · 63.7K citations · Full text