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- W2732612036 startingPage "16066" @default.
- W2732612036 abstract "The present computational study aims at unraveling the competitive photoinduced electron transfer (ET) kinetics in a supramolecular photocatalyst model. Detailed understanding of the fundamental processes is essential for the design of novel photocatalysts in the scope of solar energy conversion that allows unidirectional ET from a light-harvesting photosensitizer to the catalytically active site. Thus, the photophysics and the photochemistry of the bimetallic complex RuCo, [(bpy)2RuII(tpphz)CoIII(bpy)2]5+, where excitation of the ruthenium(II) moiety leads to an ET to the cobalt(III), were investigated by quantum chemical and quantum dynamical methods. Time-dependent density functional theory (TDDFT) allowed us to determine the bright singlet excitations as well as to identify the triplet states involved in the photoexcited relaxation cascades associated with charge-separation (CS) and charge-recombination (CR) processes. Diabatic potential energy surfaces were constructed for selected pairs of donor–acc..." @default.
- W2732612036 created "2017-07-14" @default.
- W2732612036 creator A5012337295 @default.
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- W2732612036 creator A5021637162 @default.
- W2732612036 creator A5072750068 @default.
- W2732612036 creator A5083954031 @default.
- W2732612036 date "2017-07-21" @default.
- W2732612036 modified "2023-09-29" @default.
- W2732612036 title "Photochemistry and Electron Transfer Kinetics in a Photocatalyst Model Assessed by Marcus Theory and Quantum Dynamics" @default.
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- W2732612036 doi "https://doi.org/10.1021/acs.jpcc.7b02812" @default.
- W2732612036 hasPublicationYear "2017" @default.