Chimie Théorique Inorganique

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Functional Molecular Systems


One of the three research axes of the group aims at investigating the relationship between structural arrangements, ground state and excited-state electronic structures, and related physical properties of a large variety of molecular systems with potential interest in (nano)-technologies. This implies utilizing the best-suited theoretical tools (DFT, TD-DFT, multi-reference ab initio methods, QM/MM, ab initio molecular dynamics) to answer the scientific issues. Our purpose is to understand and thus being able to control molecular properties in order to design target (multi)functional molecules which properties can be modified by external stimuli. The final goal is to obtain specific operating nano-devices (sensors, memories, lighting, switches, electronic devices…). This is realized in strong collaboration with chemists and physicists, worldwide actors in the domain.


Our activity falls into three categories.

Photoactive molecules

Photoactive molecules

Important research efforts are devoted currently to organic and inorganic chromophores, which are of interest in numerous domains such as low-cost lighting, biological imaging, sensors... (...)

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Multifunctional molecules and materials

Multifunctional molecules and materials

Being able to modify, control or switch physical properties of molecules is one of the crucial achievements in the development of molecular based nanotechnologies. The control and manipulation of (...)

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From magnetic coupling to luminescent single-molecule magnets

From magnetic coupling to luminescent single-molecule magnets

Another important aspect of our activity deals with the rationalization of the magnetic properties of systems of various dimensionalities. On the one hand, we do concentrate on the calculation of (...)

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