Missions

The work requested is part of the interdisciplinary mission of the University of Pau and Pays de l'Adour, as well as that of the CNRS through the IPREM: "organizing energy subsidiarity at the territorial scale," specifically through the "materials for energy storage" program. Using molecular modeling tools, the objective is to participate in the design of a single catalyst capable of chemically storing and releasing hydrogen, using methanol as a reservoir.

Activités

Main activities:
• Utilize global optimization codes and perform DFT calculations on supercomputers.
• Analyze results and develop reaction profiles.
• Propose reaction mechanisms and catalytic cycles at the molecular scale.
• Propose chemical modifications of the catalyst to lower the energy costs of storage/release reactions.
Secondary activities:
• Supervise an M2 (Master's) student.
• Discuss and disseminate results within the consortium to suggest areas for improvement.
• Present findings at national and/or international conferences.
• Contribute to the writing of scientific publications.
Optional :
• Design Machine Learning (ML) potentials.
• Code in FORTRAN and PYTHON to improve the functionality of the global optimization code used, particularly for automated transition state searches.
• Perform molecular dynamics simulations to estimate thermodynamic/macroscopic properties.

Compétences

• PhD in Theoretical Chemistry or Materials Science.
• Autonomy and initiative, demonstrated by research experience during a first postdoctoral position.
• Proficiency in writing scientific reports and articles in English.
• Strong communication skills, particularly in presenting scientific work.
• Proficiency with commercial software for periodic DFT (e.g., VASP) and/or molecular calculations (e.g., Gaussian).
• Experience in Molecular Dynamics or Global Optimization calculations is a plus.
• Significant experience in scientific programming is a plus.
• Experience in constructing Machine Learning potentials would be appreciated.

Contexte de travail

IPREM brings together over 300 staff members focused on developing fundamental knowledge in physico-chemistry, analytical chemistry, and microbiology. This research relates to applications in life sciences, environmental management, and the functional properties of various material classes.
The institute's expertise is centered on analytical strategies, modeling, physico-chemical approaches, and detailed studies of structure and reactivity. IPREM holds an original position in industrial applications across numerous sectors nationally and internationally.
Located in the Hélioparc technopole in Pau (built in 2007) - South-West of France, the institute is approximately one hour's drive from both the Pyrenees mountains and the Atlantic Ocean.
You will work in an office within the CAPT team, with a provided computer and high-speed access to HPC (High Performance Computing) clusters for running simulations.
This position is funded by the ANR project "SinCare-H2" (ANR-24-CE07-5535), in collaboration with two laboratories (Laboratoire de Chimie de Coordination, Toulouse, and Institut des Sciences Chimiques de Rennes) for the experimental design and capacity evaluation of the catalyst. You will participate in modeling team meetings as well as consortium meetings, held primarily via videoconference and occasionally in person.

Contraintes et risques

Potential travel required to Toulouse, Rennes, or to conferences to present research findings.