Valérie Vallet

Within the Physical-Chemistry Modeling Team (PCMT), we use and develop methods in the fields of molecular modelling, in a highly interdisciplinary environment, merging elements of theoretical chemistry and molecular physics with numerical analysis/scientific computing tools. Very different time-scales are involved in the type of systems of our interest which lie at the border of quantum and classical mechanics. Ranging from the atomic/molecular scales where quantum effects are predominant up to the nanoscale, we use of quantum chemical and nuclear quantum dynamical methods and combine them with classical molecular dynamical ones.

To this end, I develop and implement methods in the fields of relativistic quantum chemistry, hybrid quantum methods, and develop accurate classical interaction potentials. This methodological toolbox allows me to specifically probe the physical and chemical properties of complexes of radionuclides from the gaz to the condensed phase. 

At Lille University, these research activities fit into the Hub 2 “Science for a Changing Planet” of the I-SITE ULNE project. They also contribute to the interdisciplinary projects Contrat de plan État-Région CLIMIBIO and LabEx CaPPA.

The activities of the PCMT research group are attached to the CNRS Institut de Physique du CNRS (INP). At the same time, they are connected to the research portfolio of the CNRS Institut des Sciences de l’Univers (INSU), Océan et atmosphère division through the LabEx CaPPA.