Is the Job related to staff position within a Research Infrastructure?: No
Offer Description
Research project or operation
The project aims to develop and characterize new “pseudo-bare” metal species M³⁺ (Sc³⁺ and Y³⁺), stabilized solely by weakly coordinating carborate anions. These highly electrophilic cations could constitute exceptionally strong Lewis acids and enable the activation of otherwise poorly reactive substrates. An integrated approach combining classical molecular dynamics (cMD), DFT calculations, and experimental studies will be developed to understand their stability, structure, and behavior in solution. Molecular modeling will be used in particular to identify the most suitable fluorinated solvents and to characterize cation–anion interactions and coordination dynamics. The M[HexCB₁₁Cl₁₁]₃ species will subsequently be prepared experimentally using different synthetic strategies and characterized.
Their Lewis acidity and degree of electrophilicity will be evaluated, notably through fluoride ion affinity calculations. Their reactivity toward small molecules such as CO, CO₂, H₂, alkenes, alkynes, and imines will be investigated. Particular attention will be paid to their catalytic potential in hydrosilylation and hydrogenation reactions. Reaction mechanisms will be elucidated through a combination of cMD, DFT, and quantum–classical molecular dynamics (QCMD).
The project is thus expected to establish the molecular foundations required to stabilize and exploit “bare” metal trications as a new class of Lewis superacids.
Activities
Description of the research activities:
- Development and validation of force-field models for M3+/WCA systems.
- Classical molecular dynamics (cMD) simulations of the solvation of trications.
- Assessment of the stability and dissociation of M[HexCB11Cl11] species in solution
- Characterixation of the Lewis acidity of M3+ species.
- Modeling of the coordination and activation of small molecules and substrates.
- Mechanistic investigation of catalytic reactions using cMD and DFT
- Development of a quantum-classical molecular dynamics (QCMD) approach.
Related activities :
- Work closely with experimental partners to interpret computational results.
- Participate regularly in consortium meetings and interdisciplinary discussions.
- Contribute to the preparation of scientific publications and presentations at international conferences.
Skills
Qualifications/knowledge :
- Strong background in computational chemistry
- Experience in classical molecular dynamics (cMD) simulations
- Experience with the AMBER software suite
- Knowledge of or experience with trivalent cation simulations
- Experience with Lennard-Jones 4-6-12 type force fields
Operational skills/expertise :
- Ability to set up, run, and analyze molecular dynamics simulations
- Proficiency in UNIX/Linux environments
- Ability to work independently as well as within a collaborative research environment
- Experience in workflow automation and simulation data analysis.
Personal qualities :
- Excellent analytical and critical thinking skills
- Scientific curiosity and strong motivation for research
- Problem-solving mindset
- Strong team spirit and ability to collaborate effectively
- Good communication skills in an interdisciplinary research environment
Presentation of the laboratory/unity :
The position will be hosted at the University of Strasbourg within the Laboratory of Complex Matter Chemistry (UMR 7140 CNRS / University of Strasbourg), in the Molecular Modeling and Simulation group led by Dr. Alain Chaumont
Where to apply
Website: https://www.unistra.fr/fr/recrutement/post-doctorat-en-modelisation-moleculaire-cdd-16-mois
Requirements
- Research Field: Chemistry » Molecular chemistry
- Education Level: PhD or equivalent
Work Location(s)
- Number of offers available: 1
- Company/Institute: UMR 7140 – Faculty of Chemistry
- Country: France
Contact
- City: Strasbourg
- Website: https://www.unistra.fr/
- Street: 4 rue Blaise Pascal
- Postal Code: 67000
- E-Mail: chaumont@unistra.fr
