ModES team
Team presentation
Team leader: Adèle LAURENT
The ModES (Modeling and Spectroscopy) team, with around twenty people, performs research studies in the field of molecular physical chemistry, in close collaboration with local, national and international teams.
The ModES team conducts research in molecular physical chemistry in collaboration with experimental and theoretical teams at the local, national, and international levels. Recognized for its expertise in theoretical chemistry, molecular modeling, and highly specialized optical spectroscopy, this research focuses on the structure, properties, and noncovalent interactions of molecular and macromolecular systems. It draws on modeling approaches combined with a very wide range of theoretical tools and methodologies, as well as optical spectroscopy measurements conducted within the team. More specifically, ModES’s research is organized around three thematic areas, complemented by a cross-cutting theme:
- Theme 1: Exploration of the chemistry of radioelements,
- Theme 2: Light–(macro)molecule interactions,
- Theme 3: Molecular interactions and systems of biological interest,
- Cross-cutting theme: Methodological aspects.
The ModES team’s research activities demonstrate excellent momentum, reflecting the various research areas in which all team members are involved (ERC Starting Grant, ERC Consolidator Grant), several ANR grants, two LabEx programs, and one PEPR. This research is published in international journals—including many leading general-interest journals—as well as in book chapters, reviews, and outlook articles, and has resulted in a patent and software (public GitLab repository).
The team conducts society-relevant basic research and engages in technology transfer activities. They collaborate with TrisKem International through the TESMARAC LabCom on radionuclide analysis and has commercialized its work on astatine-211 in nuclear medicine through a patent filed in 2024. Industrial consulting activities have also been developed in the areas of dyes and drug design. Under research theme 3, several material transfer agreements have been established with major industrial partners in the agrochemical sector (Corteva Agrisciences, Nihon Noyak, VetoPharma) in connection with research on insecticides. In addition, a licensing agreement was concluded with an industrial partner (MedChemica), and academic and university licenses (Harry Bermudez group, Joseph Moran) were signed for the acquisition of the pKBHX database, which was developed about fifteen years ago. The team is also involved in education through a compilation of past veterinary entrance exam questions and in science outreach via books, conferences, radio programs, YouTube videos, and popular science articles. Team members are in high demand and actively contribute to the laboratory’s reputation by being regularly invited to deliver plenary lectures at renowned national and international conferences in the field (WATOC, IUPAC). Several staff members have been recipients of prestigious awards and medals, including the IUF Senior Chair 2022-2027, CNRS Bronze Medals, Franco-Polish Grand Prize from the French Academy of Sciences, and the Irène Joliot-Curie Prize in 2024; Fellow of Chemistry Europe in 2026.
Computing resources at the local, regional, and national levels are each used for specific purposes: prototyping, pre- and post-processing, memory-intensive tasks, highly parallel computations, software requiring a specific architecture, or computations requiring non-standard processing times. For further details, see the page on high-performance computing service.