Theoretical Chemistry - Philippe Sautet and Marie-Laure Bocquet

(from top to bottom and left to right : Chandan PATEL, Philippe SAUTET, Wei DONG, Prokopis ANDRIKOPOULOS, Florian GÖLTL, G.FU, Kaustubh JOSHI, Fabrizio CINQUINI, Rachel KERBER (hidden), David LOFFREDA, Tao JIANG, Martin VEROT, Marie-Laure BOCQUET, Carine MICHEL, Raymond GRÜBER, Torsten HOUWAART, Jérémie ZAFFRAN, Xiangjian SHEN, Yuemei SUN, Nicolas CHERON)

The team is a pure THEORY and MODELISATION group spanning different lenght scales from atomic-scale, nano-scale to meso-scale.
The group develops fundamental research along 3 RESEARCH THEMES, depending on the size of the investigated systems, the chemical and physical properties and the theoretical framework :

- Hybrid Interfaces

(organic molecules immobilized on metal, alloys, oxides and graphitic surfaces).

Simulation Research along their chemical (catalytic) reactivity, real-space electronic structure, vibrational spectroscopy

- Molecules

(molecular magnets, biometic molecules, DNA-like fragments)

Theoretical and Simulation Research along spin transition phenomemom, oxidative damage mimicking in-vivo disease.

- Disordered Porous Solids

(hard-spheres modeling)

Theoretical Research along fluids dynamics and transport at the interface. 

The main employed atomistic methods are state of the art quantum chemistry methods, codes based on Density Functional Theory (like VASP, Gaussian, CP2k) and codes beyond DFT based on the wave function (WFT) (like MOLCAS).