Missions

As part of the PEPR DIADEM program (Exploratory Research Program – Innovative Devices for the Energy Application of Materials), we are offering a postdoctoral position (M/F) in numerical simulation of phosphate properties for catalysis.

The work will primarily involve using density functional theory (DFT) to identify the most suitable compounds, as well as determining surface reaction mechanisms.

Activités

Implementation and execution of calculations using DFT codes.

Analysis and interpretation of results, and preparation of publications.

Participation in collaborations: Actively contribute to project meetings, interdisciplinary discussions, and exchanges with researchers from partner laboratories involved in the project.

Compétences

Expertise in ab initio calculations (DFT): Solid command of density functional theory (DFT) methods for the calculation and prediction of material properties.

Skills in ab initio simulation and high-performance computing: Proven experience with ab initio simulation software such as VASP, Quantum ESPRESSO, CP2K, or similar, on high-performance computing infrastructures.

Proficiency with analysis and automation tools: Familiarity with libraries such as Pymatgen, ASE, or similar tools for data analysis, property extraction, and simulation automation.

Contexte de travail

The position is based in Nancy, where the postdoctoral researcher will take part in the activities organized within the PEPR DIADEM program. This position is part of the DREAMBIO project, which aims to advance both fundamental and applied research on catalytic materials for biofuel production.