Informations générales
Intitulé de l'offre : Post-doctoral researcher M/F in molecular modeling of organic reactivity/selectivity (H/F)
Référence : UMR7285-FREGUE-004
Nombre de Postes : 1
Lieu de travail : POITIERS
Date de publication : lundi 7 juillet 2025
Type de contrat : Chercheur en contrat CDD
Durée du contrat : 12 mois
Date d'embauche prévue : 1 octobre 2025
Quotité de travail : Complet
Rémunération : Gross monthly salary between 2991.58€ and 3417.33€ according to experience (social security included)
Niveau d'études souhaité : Doctorat
Expérience souhaitée : 1 à 4 années
Section(s) CN : 13 - Chimie physique, théorique et analytique
Missions
Recruited at CNRS, the recruited research will conduct reaction path explorations using DFT (or ab initio) calculations, for a set of metallo-catalysed iminosugar functionalisation reactions. The aim is to rationalise an ensemble of experimental observations, but also to intervene ahead of the experimental work (prediction of chemical reactivity/selectivity). This work will be conducted in interaction with an experimental group within IC2MP and a second one at Cergy University (ANR project Sweet_N_Fun). The recruited fellow will contribute to the ANR consortium animation, as well as to the daily animation of the research group. An intern mentoring activity is also possible.
Activités
- predict reactivity/selectivity of enamine reaction intermediates by conceptual DFT or QTAIM/ELF calculations;
- conduct explicit reaction path calculations (at DFT level) for an ensemble of pallado-catalysed C-H activation reactions on iminosugar derivatives, in pursuit of their diversification at C1 position;
- conduct an analogous study for Ni-catalysed reactions;
- contribute to the scientific animation of the Sweet_N_Fun ANR consortium;
- contribute to the scientific animation of the research group;
- present results in national and international conferences;
- contribute to the mentoring of students in research internships (from L3 to M2 level) and co-mentoring of PhD students.
Compétences
- PhD thesis in theoretical chemistry/molecular modeling with past experience in reaction path calculations or development and use of electron-density based indices (conceptual DFT, ELF/QTAIM topological analyses);
- skills in programming (python or any other language)
Contexte de travail
The work will be conducted at CNRS, within the Institute of Chemistry of Media and Materials of Poitiers (IC2MP - UMR CNRS 7285), in the Catalysis and non-conventional media team (https://ic2mp.labo.univ-poitiers.fr/en/actualites-english/). She/he will evolve within the "Applied quantum chemistry" group of IC2MP, and interact with two experimental teams involved in the Sweet_N_Fun ANR program (glycochemistry groups of IC2MP and BioCIS).
Contraintes et risques
Short missions planned for (inter)national conferences.