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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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be done via computer simulations, including Monte Carlo and molecular dynamics, combined with the use of statistical mechanics to predict e.g. phase transitions, nucleation rates, etc. The work will be
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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