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Computational modeling techniques have become a powerful tool to interpret and predict the properties of matter at different scales. After briefly summarizing my experience with some of these techniques, I will present recent collaborative studies with several L2C teams on atomistic modeling of materials and biomolecules at the quantum and classical level. This includes results unveiling the mechanism of adsorption of polar anions on carbonaceous nanostructures [1], and the origin of different anomalies associated with amorphous-amorphous transitions in SiO2 glasses [2] and in supercooled, supercritical and glassy water [3]. We have been applying also combined quantum-classical methods such as QM/MM to capture the crucial quantum interactions that affect the properties of matter. In particular, we are implementing this hybrid technique for the study of small biomolecules in water, for their interactions with carbon nanotubes and protein complexes in order to help improving medical therapies. I will conclude by discussing some future prospects of AI tools for atomic structure optimization and multiscale modeling. The latter is a promising field that seeks to elucidate how the atomic scale influences the properties of matter at larger scales. [1] A. H., L. Rincón, A. Noury, F. Henn & V. Jourdain. “Physical interactions tune the chemisorption of polar anions on carbon nanostructures”. J. Phys. Chem. C 126, CR349-CR357 (2022). [2] A. H., S. Ispas & B. Hehlen. “Percolation transitions in compressed SiO2 glasses”. Nature 599, pp. 63-66 (2021). [3] A. H., B. Hehlen & R. Paredes. “Unravelling water anomalies using a percolation approach”. https://doi.org/LF.21203/rs.3.rs-5235414/v1 (submitted).

Pour plus d'informations, merci de contacter Hehlen B.