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Theses

Modélisation des propriétés photophysiques moléculaires à l'aide de la théorie de la fonctionnelle de la densité

Abstract : The control of the optical properties of molecules and materials represents a considerable challenge for high-tech applications. In particular, the accurate description of the excited states of chemically relevant molecular systems is intrinsically a difficult problem for quantum approaches. During this thesis, we tested how new generation exchange correlation functionals, such as non-parametrized double hybrids, can ameliorate the description of excited states. We provided a new way to get a global description of the computed excited states using an analysis based on the Global Transition Contribution Grids. Finally, the ability of current approaches in describing the excited states of molecular systems of interest in the domain of PhotoDynamic Therapy was also tested.
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Submitted on : Tuesday, December 7, 2021 - 4:50:53 PM
Last modification on : Sunday, June 26, 2022 - 3:23:38 AM

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Carmela Morgillo. Modélisation des propriétés photophysiques moléculaires à l'aide de la théorie de la fonctionnelle de la densité. Chimie analytique. Université Paris sciences et lettres, 2020. Français. ⟨NNT : 2020UPSLC008⟩. ⟨tel-03469450⟩

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