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Etude théorique de processus photoinduits sous contraintes

Abstract : The control of the optical properties of molecules and materials represents a considerable challenge for high-tech applications. In addition to the choice of efficient molecules (able of absorbing/emitting in a particular region of the spectrum with high efficiency), it is important to take into account the effect of the environment (solution, aggregate, crystal, polymer matrix) on the desired properties. During this thesis, we propose to rationalize the interactions that can exist between photoinduced processes (absorption/light emission) and the environment, that can be considered as a constraint. To do this, a calculation strategy, appropriate to all the considered complex environments and allowing the modeling of the optical properties, has been set up. It includes (TD-)DFT calculations, molecular dynamics (solution and polymer matrix) as well as hybrid QM/QM' approaches.
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Submitted on : Thursday, April 22, 2021 - 4:52:09 PM
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Laura Le Bras. Etude théorique de processus photoinduits sous contraintes. Autre. Université Paris sciences et lettres, 2019. Français. ⟨NNT : 2019PSLEC010⟩. ⟨tel-03205908⟩

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