Post-Doctoral Position in Molecular Modelling

About the position

Post-Doctoral Position in Molecular Modelling

Institution: Université de Strasbourg / UMR 7140 – Faculty of Chemistry

Research Field: Chemistry » Molecular chemistry

Researcher Profile: Recognised Researcher (R2)

Positions: Postdoc Positions

Application Deadline: 11 Oct 2026 - 23:59 (Europe/Paris)

Job Status: Full-time

Is the job funded through the EU Research Framework Programme?: Not funded by a EU programme

Is the Job related to staff position within a Research Infrastructure?: No

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.

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.

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.

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.

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.

- Mechanistic investigation of catalytic reactions using cMD and DFT

- Development of a quantum-classical molecular dynamics (QCMD) approach.

- 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

- Ability to work independently as well as within a collaborative research environment

- Experience in workflow automation and simulation data analysis.

- Scientific curiosity and strong motivation for research

- Good communication skills in an interdisciplinary research environment

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.

Position description ENG.pdf

What you’ll bring

• Qualifications/knowledge :
• - 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
• - Experience in workflow automation and simulation data analysis.
• Research Field: Chemistry » Molecular chemistry
• Education Level: PhD or equivalent
• Internal Application form(s) needed
• Fiche de poste FR.pdf

At a glance

Position type

Postdoc

Institution

Université de Strasbourg / UMR 7140 – Faculty of Chemistry

Department

Direction des ressources humaines

Research group

Not stated

Location

France, FR

Supervisor / contact person

Dr. Alain Chaumont

Funding

Funding not stated
Is the job funded through the EU Research Framework Programme?: Not funded by a EU programme

Duration

Not stated

Expected start

Not stated

Vacancy reference

EURAXESS-465404

Research focus

Discipline

Chemistry

Research area

Not stated

Methods

DFT, Molecular dynamics (MD)

Software

Not stated

Dates to know

Listed on FOSS Positions

18 Sep 2026

Original advertisement date

Not stated in the source

Application deadline

11 Oct 2026 · 21:59 UTC

Priority review date

Not stated

Last checked

18 Sep 2026

Last updated

18 Sep 2026

2026-10-11T21:59:00+00:00

How to apply

Application Deadline: 11 Oct 2026 - 23:59 (Europe/Paris)
Where to apply
Internal Application form(s) needed
Apply now

https://www.unistra.fr/fr/recrutement/post-doctorat-en-modelisation-moleculaire-cdd-16-mois

Contact: chaumont@unistra.frContact: chaumont@unistra.fr

Original sources

https://euraxess.ec.europa.eu/jobs/465404 ↗

https://www.unistra.fr/fr/recrutement/post-doctorat-en-modelisation-moleculaire-cdd-16-mois ↗