Permanent Team Members : Patrick CHAQUIN, Isabelle CHATAIGNER, Gilles FRISON, Hélène GERARD , Stéphanie HALBERT, Olivier PARISEL.
Students Team Members : Agathe FAYET, Stefano VAGHI.
For recent publications of the group, go to the publication page here
The IOOC team is focused on the study of the structure, properties and reactivity of organic, organometallic or inorganic molecules in complex media (solvated, in presence of chelating agents, counter-ions, salts, etc) in collaboration with experimental groups.
The team’s activity can be broken down into the three main disciplines of molecular chemistry:
Theme 1 : « Organic Chemistry »
Theme 2 : « Organometallic Chemistry »
Theme 3 : « Inorganic Chemistry »
The problematics studied in the group are essential to environmental chemistry, either in the framework of « green chemistry » principles (catalysis, selectivity), or within that of bioinorganic chemistry (enzyme reactivity or heavy metals toxicity). From a theoretical point of view, these systems are challenging as they associate various sources of complexity. First, the complexity of the environment, for which a modelling strategy needs to be designed and which requires adapted approaches. Second, the electronic complexity, as open shell systems are often at stake, commonly in competition with closed shell ones. Third the complexity in the chemical bonding, as the stability of metal complexes is governed by a fine balance between covalent, donor-acceptor, electrostatic and Van der Waals interactions, which need to be properly reproduced. Whereas computational answers are currently reachable for each of these complexities, combining all of them remains a major difficulty.
Former Team Members
Frederic GUEGAN , now maître de conférence at Université de Poitiers
Juan SANZ GARCIA, now at Marnes la Vallée
Maya GUILLAUMONT, now looking for a position in Toulouse
News from the group
The team welcomes the three new members, who joined at the beginning of the school year :
- Gilles FRISON, CNRS researcher, who moved to our laboratory after an already rich carrier in Polytechnique and joined the team in July 2020.
- Agathe FAYET who is carrying out a mixed theoretical / experimental PhD, under the supervision of Gilles FRISON for the theoretical part, and started in October 2020.
- Stefano VAGHI, an ERASMUS master student coming from the Università degli Studi dell’Insubria, who is working with us for the first semestre 2020-21.
Congratulations to Doctor Maya Guillaumont for a PhD defense, which took place in July 2020.