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and graduate students each year, including many doctoral students, as well as postdoctoral researchers and visiting scientists. The laboratory covers a wider variety of topics than its name suggests and
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environment featuring a wide range of research activities, including QM/MM simulations, ionic liquid simulations, and excited-state characterization. The aim of this PhD thesis is the atomistic modeling
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interventions, creating environmentally sustainable devices, and developing simulators to reduce reliance on in vivo testing. The training network is interdisciplinary, integrating various fields such as
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simulations with the Elmer/Ice model, actively participate in the analysis of multi-model results, and strengthen the visibility of the French contribution within the international effort. 3. Explore extreme