Visuels_slideshow_D5

Workforce

14 Teaching and Research-only staff members
1 Emeritus
2 IT members
1 post-docs
10 PhD students

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.

Know-how / Skills
  • Methods based on hierarchical processing of correlation in quantum chemistry: RDMFT, DMET, effective Hamiltonian approaches, …
  • Non-adiabatic quantum dynamics: “on-the-fly” methods, effective diabatic representations of the electronic Hamiltonian a posteriori or a priori, …
  • Grand canonical DFT approaches for electrochemistry
  • Multi-scale approaches: QM/MM, DFT/KMC, MD …
  • Tools, concepts and descriptors for rationalizing chemical reactivity
  • Development in theoretical chemistry codes (electronic structure and quantum dynamics): deMon2k, Quantum Package, QUANTICS, …
Message from the Head of Department

Our department was naturally formed around theoritical chemists with a common desire to develop the methods and models of theoretical physical chemistry in connection with the major challenges of our society (energy – health – environment) while anticipating the digital transition related to quantum computers and artificial intelligence. The strong cohesion of our department is based on a common passion to identify, prioritize, reformulate and formalize the interactions at the origin of a property to extract universal descriptors, useful to the experimental community to improve the performance of their processes / devices. Marie-Liesse Doublet Head of the Department

Research activities

The complementarity of the expertise gathered within the department is an asset for developing new innovative theoretical methods (Axis1) and linking the characteristic time and space scales (Axis2) of the different architectures studied. These two lines of research find their applications within a fertile Transversal Axis nourished by the multiple theory/experience/industry collaborations inside the Institute and at the national and international levels.

  • Photo-induced processes in molecules and macromolecules
  • Reaction mechanisms in homogeneous and heterogeneous catalysis taking into account the effects of solvent, temperature, pressure…
  • Electro-catalytic and electrochemical interfaces with consideration of solvent and potential effects, pH, temperature, pressure…
  • Transport and magnetism in transition metal oxides
  • Transport in thermoelectric materials with consideration of defects
  • Electrochemical mechanisms in materials for energy storage (batteries and electrocatalysts)
  • Electronic structure / spectroscopic property correlations: NMR, Mössbauer, XPS, IR, Raman, XAS, RIXS