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Vers de nouvelles approches pour la description des propriétés des états excités et de la réactivité : une approche basée sur la densité

Abstract : Light-matter interaction is the driving force behind many phenomena and technologies ranging from artificial photosynthesis to molecular electronics. Upon light absorption, matter can emit radiation as a cause of a series of phenomena, affecting the electronic and structural properties of the irradiated object. Understanding these processes at the molecular level requires the characterization of excited states, thus allowing the prediction of the photophysical behavior of new molecular systems. Indeed, the purpose of my theoretical work is to develop and apply theoretical tools for the detailed description of the potential energy surfaces of excited states not exclusively in the Frank-Condon area. To this end, quantum methods based on time-dependent density functional theory (TD-DFT), in combination with descriptors based on the electronic density are used. The ultimate goal is the interpretation of the photophysical behavior of systems and the rationalization of the structural and electronic characteristics of excited states giving rise to radiative and non-radiative decay pathways. This allows the in silico design of new compounds to solve important problems, including the use of sustainable materials and the global energy crisis.
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Anna Perfetto. Vers de nouvelles approches pour la description des propriétés des états excités et de la réactivité : une approche basée sur la densité. Chimie théorique et/ou physique. Université Paris sciences et lettres, 2020. Français. ⟨NNT : 2020UPSLC028⟩. ⟨tel-03557763⟩

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