Energy-based descriptors for photo-catalytically active metal–organic framework discovery
Maria Fumanal, Gloria Capano, Senja Barthel, Berend Smit, Ivano Tavernelli
Abstract
A high-throughput screening protocol based on cost-effective computations of light absorption and photo-redox capabilities is proposed to discover promising photo-catalytically active metal–organic frameworks.
Topics & Concepts
ThroughputHigh-throughput screeningComputer scienceComputationAbsorption (acoustics)MetalNanotechnologyMaterials scienceCombinatorial chemistryChemistryOrganic chemistryTelecommunicationsBiochemistryComposite materialAlgorithmWirelessMetal-Organic Frameworks: Synthesis and ApplicationsMachine Learning in Materials SciencePolyoxometalates: Synthesis and Applications