Led by Professor Jean-Philip Piquemal, the group is part of the Laboratoire de Chimie Théorique (UMR 7616 CNRS) at the Department of Chemistry of Sorbonne Université (Paris, France). Our research focuses on the development of next-generation molecular simulation techniques, rooted in Theoretical Chemistry and Applied Mathematics. We specifically emphasize the design and implementation of advanced force fields and Machine-Learned Interatomic Potentials (MLIPs) across HPC and Quantum Computing architectures. We use these techniques to solve large-scale quantum chemical problems in biological and materials contexts for biomedical and energy applications.
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