Photoinduced charge-transfer in functionalized Gold Nanoclusters

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Theoretical description of hybrid gold organic photoactive compounds remains today a challenge for quantum chemistry. The understanding of photoinduced charge transfer processes by using Ehrenfest dynamics in the TD-DFTB framework.

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Light-driven photo-reactions on titanium dioxide surfaces

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One of the challenges of photocatalysis is to understand the ultrafast dynamics during early stages. Unraveling the ultrafast nature of charge trapping and interfacial charge transfer processes, i.e. photooxidation of CO and H2O-TiO2 system.