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dc.contributor.authorFoscato, Marco
dc.contributor.authorJensen, Vidar Remi
dc.PublishedFoscato M, Jensen VR. Automated in Silico Design of Homogeneous Catalysts. ACS Catalysis. 2020;10(3):2354−2377eng
dc.description.abstractCatalyst discovery is increasingly relying on computational chemistry, and many of the computational tools are currently being automated. The state of this automation and the degree to which it may contribute to speeding up development of catalysts are the subject of this Perspective. We also consider the main challenges associated with automated catalyst design, in particular the generation of promising and chemically realistic candidates, the tradeoff between accuracy and cost in estimating the catalytic performance, the opportunities associated with automated generation and use of large amounts of data, and even how to define the objectives of catalyst design. Throughout the Perspective, we take a cross-disciplinary approach and evaluate the potential of methods and experiences from fields other than homogeneous catalysis. Finally, we provide an overview of software packages available for automated in silico design of homogeneous catalysts.en_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsAttribution CC BYeng
dc.titleAutomated in Silico Design of Homogeneous Catalystsen_US
dc.typePeer reviewed
dc.typeJournal article
dc.rights.holderCopyright 2020 American Chemical Societyen_US
dc.source.journalACS Catalysis

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