Postdoc in Molecular Modelling: Lewis Acids & Catalysis

EuroSoHo; Strasbourg; Sur place; EUR 32 000 - 52 000; Plein temps

Résumé du poste

Université de Strasbourg in France invites applications for a postdoctoral position in computational chemistry focused on developing and characterizing new M3+ “pseudo-bare” metal species. The project combines MD, DFT, and experimental studies to understand stability, structure, and reactivity, with emphasis on catalysis and solvent effects.

The candidate will develop force fields, perform MD simulations, and collaborate with experimental partners to publish findings at international conferences

Qualifications

• 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.

Responsabilités

• Develop and validate force-field models for M3+/WCA systems.
• Run classical molecular dynamics simulations of solvation of trications.
• Assess stability and dissociation of M[HexCB11Cl11] species in solution.
• Characterize Lewis acidity of M3+ species.
• Model coordination and activation of small molecules.
• Investigate catalytic reactions using cMD and DFT.
• Develop a quantum-classical molecular dynamics (QCMD) approach.
• Collaborate with experimental partners to interpret results.
• Participate in consortium meetings and interdisciplinary discussions.
• Contribute to publications and international conferences.

Connaissances

Computational chemistry

Classical molecular dynamics

UNIX/Linux

Workflow automation

Simulation data analysis

Outils

AMBER software suite

Lennard-Jones 4-6-12 parameters

Description du poste

Université de Strasbourg in France invites applications for a postdoctoral position in computational chemistry focused on developing and characterizing new M3+ “pseudo-bare” metal species. The project combines MD, DFT, and experimental studies to understand stability, structure, and reactivity, with emphasis on catalysis and solvent effects.

The candidate will develop force fields, perform MD simulations, and collaborate with experimental partners to publish findings at international conferences