The Theoretical Chemistry and Models team (CTOM) studies the electronic structure of molecules through their eigenstates and the related observables. Our tools rely, on the one hand, on quantum chemistry concepts that allow real systems to be understood using model systems, and on the other hand on numerical calculations aimed at validating these models through comparison with experimental data. The group operates the “LesCitesObscures” computing cluster (~800 cores), has access to the Chemistry Federation cluster “Slater” (~520 cores), and to the mesocentre.
Several closely related research axes are developed:
Reactivity studies, notably in metal catalysis and excited states.
Optimization of functions describing excited-state systems and their dissociation.
Tools for studying the aromaticity of non-planar systems (ims3D).
Development of the Java applet HuLiS, which provides the weights of resonance structures for planar conjugated systems, and delivers a confidence level for a proposed resonance form (Hückel level).
