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Photo-induced Phenomena
The Theoretical Chemistry axis investigates several phenomena activated by the light-matter interaction at the DFT, TD-DFT, GW/BSE and post-Hartree-Fock levels:
- Photocatalytic water splitting: The group has developed an expertise in the characterization of optoelectronic properties of semiconductors for the water splitting reaction.
- Inorganic photochromism: We are working on the modelling of the photochromism of natural and artificial minerals of the sodalite family
- DNA photolesions: We are interested in delineating the mechanistic pathways underlying photolesions, as induced by direct UV/Vis absorption or by photosensitization based on QM/MM(-MD) simulations.
- Excited state properties of chromophores developed for biological application: In collaboration with the axis Molecules and Nanomaterials for Optics, we investigate the intersystem crossing of molecules developed for singlet oxygen generation and confocal fluorescence imaging.