Theoretical Study of Chemical Reactivity

Methodologies and techniques : DFT calculations, Search for transition states, dynamics, metadynamics, Artificial intelligence (Deep Neural Networks Force Fields), …

We explore a broad spectrum of chemical transformations — from inorganic chemistry and organocatalysis to prebiotic chemistry linked to the origin of life and CO₂ reduction.

Our research sits at the crossroads of theory and experiment, driven by a continuous dialogue between computational and experimental approaches.
We leverage cutting-edge techniques such as metadynamics and artificial intelligence, notably through the development and application of deep neural-network force fields.

A key aspect of our work focuses on uncovering reaction mechanisms in close collaboration with mass spectrometry experts, providing essential insights for understanding and validating complex processes.

This strong synergy between theory and experiment thrives within our team and the DCM, and extends through national and international collaborations.