Valérie Vallet

Within the Physico-Chemistry Molecular Theory (PCMT) team, we use and develop methods in the fields of molecular modeling, in a highly interdisciplinary environment, combining elements of theoretical chemistry and molecular physics with numerical analysis / scientific computing tools. Very different time scales are involved in the types of systems that interest us and that are at the frontier of quantum and classical mechanics. From atomic/molecular scales, where quantum effects are predominant, down to the nanoscale, we use quantum nuclear chemistry and dynamics methods and combine them with classical methods of classical molecular dynamics.

To this end, I contribute to the development and implementation of methods in the fields of relativistic quantum chemistry, hybrid quantum methods, and the development of classical interaction potentials. This whole range of models is useful to me to probe the physical and chemical properties of radioelement complexes in gas and solvated phase.

These activities are part of Hub 2 “Science for a Changing Planet” of the I-SITE ULNE. They also contribute to the interdisciplinary project Contrat de plan État-Région CPER WaveTech (Waves and Matter for “Deep Tech”), of the LabEx CaPPA, of the two Transversal Projects (CDP) for 2025-2029: CDP AREA (Aerosol at the heart of the Earth/Atmosphere system) and CDP C2EMPI (Complexity in the physical world and emerging mathematical tools, for progress and innovation), both funded by the University of Lille. 

The activities of the PCMT team are attached to the Institut de physique du CNRS (INP). At the same time, they are linked to the research portfolio of the Institut des Sciences de l’Univers (INSU), of the Ocean and atmosphere division through the LabEx CaPPA.