Postdoctoral Fellow in Molecular Modelling in Université de Strasbourg – France

Summary

The Université de Strasbourg is offering a temporary Postdoctoral Fellow position in Molecular Modelling within the Laboratory of Complex Matter Chemistry. The project focuses on developing and characterizing new pseudo-bare metal species (M³⁺ Sc³⁺ and Y³⁺) stabilized by weakly coordinating carborate anions, aiming to create exceptionally strong Lewis acids. The research will combine classical molecular dynamics (cMD), DFT calculations, and experimental studies to understand their stability, structure, and behavior in solution, as well as their catalytic potential. The role involves developing force-field models, conducting simulations, and investigating reaction mechanisms. Applicants should have a PhD in Chemistry or Molecular Chemistry, a strong background in computational chemistry, and experience with cMD simulations and the AMBER software suite. The application deadline is October 11, 2026, with a start date of November 1, 2026.

Key Facts

Employer	Université de Strasbourg
Department	Direction des ressources humaines
Position Type	Postdoc
Discipline	Chemistry, Molecular chemistry
Research Area	Molecular Modelling
Degree Required	PhD or equivalent
Experience	Experience in classical molecular dynamics (cMD) simulations, with the AMBER software suite, with trivalent cation simulations, and with Lennard-Jones 4-6-12 type force fields. Experience in workflow automation and simulation data analysis.
Funding	Not funded by an EU programme
Contract Duration	Temporary
Deadline	2026-10-11
Required Documents	Internal Application form (Fiche de poste FR pdf), Position description (ENG pdf)
Employer Address	4 rue Blaise Pascal, 67000 Strasbourg, France
Employer Contact	Dr Alain Chaumont, [email protected]

About the Project

The research project aims to develop and characterize novel pseudo-bare metal species, specifically M³⁺, Sc³⁺, and Y³⁺, which are stabilized by weakly coordinating carborate anions. These highly electrophilic cations are expected to function as exceptionally strong Lewis acids, capable of activating poorly reactive substrates. The project will employ an integrated approach combining classical molecular dynamics (cMD), DFT calculations, and experimental studies to investigate their stability, structure, and solution behavior. Molecular modeling will be crucial for identifying suitable fluorinated solvents and characterizing cation-anion interactions and coordination dynamics. The project will also involve the experimental preparation and characterization of M HexCB₁₁Cl₁₁ ₃ species, evaluating their Lewis acidity and electrophilicity through fluoride ion affinity calculations. Their reactivity towards small molecules (CO, CO₂, H₂, alkenes, alkynes, imines) will be explored, with a focus on their catalytic potential in hydrosilylation and hydrogenation reactions. Reaction mechanisms will be elucidated using cMD, DFT, and quantum-classical molecular dynamics (QCMD), ultimately establishing the molecular foundations for stabilizing and exploiting bare metal trications as a new class of Lewis superacids.

Key Responsibilities

• Develop and validate force-field models for M3 plus WCA systems.
• Perform classical molecular dynamics (cMD) simulations of trication solvation.
• Assess the stability and dissociation of M HexCB11Cl11 species in solution.
• Characterize the Lewis acidity of M3 plus species.
• Model the coordination and activation of small molecules and substrates.
• Conduct mechanistic investigations of catalytic reactions using cMD and DFT.
• Develop a quantum-classical molecular dynamics (QCMD) approach.
• 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.

Required Skills

• 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.
• 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.
• 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.

Who Should Apply

This position is suitable for a recognized researcher (R2) with a PhD in Chemistry or Molecular Chemistry, who possesses a strong background in computational chemistry and extensive experience in classical molecular dynamics simulations, particularly with the AMBER software suite and Lennard-Jones 4-6-12 type force fields. Candidates should also have experience with trivalent cation simulations, workflow automation, and simulation data analysis. The ideal candidate will be able to work independently and collaboratively, demonstrating strong analytical, critical thinking, and communication skills.

About the Employer

The position is hosted at the University of Strasbourg within the Laboratory of Complex Matter Chemistry (UMR 7140 CNRS University of Strasbourg), specifically in the Molecular Modeling and Simulation group led by Dr Alain Chaumont.

Frequently Asked Questions

What is the main goal of the research project?

The main goal is to develop and characterize new pseudo-bare metal species (M³⁺ Sc³⁺ and Y³⁺) stabilized by weakly coordinating carborate anions, aiming to create exceptionally strong Lewis acids for activating poorly reactive substrates.

What type of contract is offered for this position?

The position offers a temporary contract.

What software experience is required for this role?

Experience with the AMBER software suite is required, along with proficiency in UNIX/Linux environments.

Is this job funded by an EU Research Framework Programme?

No, the job is not funded by an EU Research Framework Programme.

Who leads the Molecular Modeling and Simulation group where the position will be hosted?

The Molecular Modeling and Simulation group is led by Dr Alain Chaumont.

What are some of the key research activities involved in this project?

Key research activities include developing and validating force-field models, performing classical molecular dynamics simulations, assessing stability and dissociation of species, characterizing Lewis acidity, modeling coordination and activation of molecules, and investigating catalytic reaction mechanisms.