Laboratoire Léon Brillouin

UMR12 CEA-CNRS, Bât. 563 CEA Saclay

91191 Gif sur Yvette Cedex, France

+33-169085241 llb-sec@cea.fr

BD diffusons les neutrons

Quantum chemistry and molecular simulations
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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.

 
#2101 - Màj : 27/03/2013

 


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