D5: Theoretical Physical Chemistry & Modeling

The Department of Theoretical Physical Chemistry & Modeling concentrates various methodological and application skills in quantum chemistry, non-adiabatic quantum dynamics and classical molecular dynamics and ab initio. His core business is to exploit/improve fundamental models and modern methods of theoretical chemistry in order to better describe the relationships between structure and physico-chemical properties for complex architectures ranging from molecular entities to periodic solids , nanoparticles and interfaces. The Department’s historical ambition is to stay in touch with experience by developing formal, conceptual, algorithmic or computational theoretical methods and analytical tools able to respond to tomorrow’s challenges in fields of application with a strong societal impact such as eco-responsible development, environmental protection and energy transition.  This synergy Development / Application is the keystone of the research activities of the department and transcends the specificities of the objects and observables addressed to co-construct a rational global strategy, with predictive vocation, of the structure of complex buildings, their physical properties and their chemical reactivity in the broad sense.