PhD Position in Theoretical Chemistry: Microdroplet Catalysis of CO₂–Amine Reactions

This PhD position at École Normale Supérieure (ENS) within the PRISM programme focuses on uncovering the molecular mechanisms of microdroplet catalysis for CO₂–amine C–N bond formation. The project integrates theoretical chemistry, machine learning, and experimental physical chemistry to build predictive multiscale models. The successful candidate will collaborate closely with ETH Zürich’s Signorell group, conducting research stays and leveraging experimental benchmarks to refine AI-driven simulations. The work aims to advance sustainable carbon capture technologies and has broad implications for atmospheric chemistry and prebiotic processes. The programme offers interdisciplinary training, international mobility, and funding for up to 14 PhD fellows starting in March 2027.

• Develop machine-learning interatomic potentials (MLIPs) trained at hybrid-DFT accuracy using active learning protocols to simulate reactive molecular dynamics with quantum accuracy.
• Conduct large-scale reactive molecular dynamics simulations to explore reaction mechanisms, free-energy profiles, and competing pathways in microdroplets.
• Integrate molecular-level insights into mesoscale reaction–diffusion models to connect atomistic mechanisms with droplet-scale observables.
• Collaborate with ETH Zürich’s Signorell group to validate models using experimental benchmarks (e.g., reaction kinetics, product identification).
• Participate in interdisciplinary training, including courses on sustainability, innovation, entrepreneurship, and transferable skills.
• Present research findings at international conferences and publish results in top-tier scientific journals.
• Conduct a mandatory research stay of at least one month at ETH Zürich to work alongside experimental collaborators.