Theoretical chemistry studies (quantum chemistry, classical and ab initio molecular dynamics simulations) at LCCEF focus on lanthanides and actinides compounds. Domains of application are medical imaging (e.g., MRI) and nuclear sciences. The goal of these theoretical studies is to design new molecular frameworks in liquid state.
Some methodological developments are also conducted. Especially, polarizable force fields are constructed in collaboration with DCMR laboratory at Ecole Polytechnique.