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- W2108772207 abstract "A method to describe the quantum dynamics of photoinduced heterogeneous electron-transfer processes at dye−semiconductor interfaces is proposed. The method is based on a model Hamiltonian, the parameters of which are determined by first-principles electronic structure calculations and a partitioning scheme to define localized donor and acceptor states as well as donor−acceptor coupling matrix elements. On the basis of this modeling procedure, accurate quantum dynamical simulations are performed employing the multilayer multiconfiguration time-dependent Hartree method. As a representative example, applications to coumarin 343 adsorbed on titanium oxide nanoparticles are presented. The results of the simulations show that the ultrafast electron-injection process in this system is accompanied by electronic coherence effects, which are partially quenched due to electronic−nuclear coupling." @default.
- W2108772207 created "2016-06-24" @default.
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- W2108772207 creator A5069496806 @default.
- W2108772207 date "2007-07-21" @default.
- W2108772207 modified "2023-09-25" @default.
- W2108772207 title "Quantum Dynamics of Photoinduced Electron-Transfer Reactions in Dye−Semiconductor Systems: First-Principles Description and Application to Coumarin 343−TiO<sub>2</sub>" @default.
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- W2108772207 doi "https://doi.org/10.1021/jp072217m" @default.
- W2108772207 hasPublicationYear "2007" @default.
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