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Développement et application de stratégies d’étude théorique de propriétés remarquables relatives aux états excités moléculaires

Abstract : Exploiting theoretical methods for modeling remarkable molecular properties has extensively gained interest from the scientific community during the last few decades. The development of these methods has been made possible by the important technological progresses realized in the field of computational science. These advances made accessible some informations that are crucial to our current researches but hitherto impossible to compute. It is thus now possible to solve high-level theoretical issues and to access novel critical properties. Within this framework, quantum-mechanical characterization of molecular excited states still constitutes a challenging achievement with a considerable interest to the theoretical and experimental molecular physics community. However, these studies can be of extreme complexity, due to the interplay between numerous physical phenomena that characterize the access of a system to its own excited states. The scope of our contribution is closely related to these fundamental issues in the sense that we aim at rationalizing the behavior of chromophores facing a photon capture. This light-matter interaction is studied at the molecular level and is addressed in our work with quantum-mechanical methods in order to unravel the mechanisms inherent to the characteristic properties of target compounds. Those interpretations are supported by theoretical developments intending the establishment or consolidation of conceptual and mathematical tools constituting our theoretical strategy for excited states investigations. The aforementioned developments are mostly related to the interaction of chromophores with their molecular vicinity treated implicitely or explicitely, the latter playing an important role in our attempt to gain a geometrical resolution of electronic spectra with conformational space sampling methods. Our interest was also focused on the photoinduced electronic structure reorganization through the design of quantum-mechanical descriptors of excited states topology. On the other hand, applications were related to chromophores exhibiting remarkable molecular properties : solvatochromic probe, explosive probe, chromophore interacting with DNA, dyes designed for third-generation solar cells, multichromophoric clusters.
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Thibaud Etienne. Développement et application de stratégies d’étude théorique de propriétés remarquables relatives aux états excités moléculaires. Autre. Université de Lorraine, 2015. Français. ⟨NNT : 2015LORR0097⟩. ⟨tel-01751793⟩

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