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- W239848866 abstract "The use of computational methods for the study of renewable energy catalysis faces important challenges from theperspective of electronic structure theory. Interesting catalysts typically exhibit both large system sizes and subtle electronicstructures, often involving transition metal complexes with strong multi- ref. character. To address these challenges, wedevelop quantum embedding methods to leverage the efficiency of d. functional theory (DFT) methods and the accuracy ofrigorous wavefunction theory (WFT) methods (such as CCSD(T) or MRCI) . This approach provides a promising andstraightforward tool for the investigation of inorg. reactions and the rational design of new catalysts, creating new opportunitiesfor collaboration between theory and expt. In the talk, we will illustrate these connections by describing recent studies of inorg.catalysis reactions assocd. with solar energy conversion, including a new class of cobalt- based hydrogen- evolution catalysts." @default.
- W239848866 created "2016-06-24" @default.
- W239848866 creator A5028949819 @default.
- W239848866 date "2015-03-01" @default.
- W239848866 modified "2023-09-23" @default.
- W239848866 title "Wavefunction embedding methods for the study of renewable energy catalysis" @default.
- W239848866 hasPublicationYear "2015" @default.
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