PhD student in theoretical chemistry for Project MICADO (PRISM programme, MSCA COFUND) École Supérieure de Physique et de Chimie Industrielles de la Ville de Paris in France

PRISM (PhD Research Programme for International Training in Sustainable Soft Matter) at Paris Sciences & Lettres (PSL) University is offering a fully funded PhD fellowship in theoretical chemistry for the project MICADO: Microdroplet catalysis of CO2-amine C-N bond formation, from machine learning-based simulations to predictive control. The position starts on 1 March 2027 and is hosted at ENS - PSL / Laboratoire de Chimie Physique et Chimie du Vivant (CPCV) in Paris, France.

The project sits at the intersection of theoretical chemistry, artificial intelligence, and experimental physical chemistry. It addresses a timely and high-impact problem: how aqueous microdroplets can promote C-N bond formation from CO2 and ammonia or amines under ambient conditions, a phenomenon with relevance for carbon capture, atmospheric chemistry, prebiotic chemistry, and CO2 valorisation. The PhD student will work within a strong theoretical chemistry group developing machine-learning interatomic potentials, reactive molecular dynamics, transition path sampling, and multiscale reaction-diffusion models.

A major scientific goal is to build a predictive framework that connects droplet physicochemical properties to reaction rates and product distributions. The theoretical work will rely on machine-learning interatomic potentials (MLIPs) trained to hybrid-DFT accuracy, active learning, and advanced molecular simulation. The project will explore competing reaction pathways, free-energy profiles, and catalytic factors such as interfacial electric fields, local acidity, confinement, and reactant enrichment. The molecular-scale information will then be linked to mesoscale observables and validated against experiments.

The project includes close collaboration with the group of Prof. Ruth Signorell at ETH Zürich, whose single-droplet experiments on CO2 and ammonia microdroplets provide the key benchmarks. The doctoral researcher will spend at least one month in Zürich, gaining exposure to droplet trapping, Raman spectroscopy, and systematic control of droplet conditions. This international theory–experiment loop is central to the project and is designed to refine the models iteratively.

Funding is provided through the EU Horizon Europe MSCA COFUND scheme. Doctoral candidates receive an approximate net monthly salary of €2,200, with additional family and mobility allowances available for eligible fellows. The PRISM programme also includes interdisciplinary, international, and intersectoral training, plus mobility opportunities, secondments, and courses in sustainability, innovation, entrepreneurship, career development, and transferable skills.

Eligible applicants should hold a Master’s degree or equivalent that allows doctoral enrolment. A background in theoretical chemistry, computational chemistry, physical chemistry, or chemical physics is expected, together with solid knowledge of quantum chemistry and/or statistical mechanics and familiarity with molecular simulation methods. Programming skills are required; experience with MLIPs or AI/ML methods is welcome but not mandatory. English proficiency at C1 is required for non-native English-speaking applicants, and no French is needed. Applicants must also satisfy the MSCA mobility rule.

Applications must be submitted via the PRISM website by 31 October 2026 at 23:59 (Paris time). The selection process includes eligibility screening, remote evaluation, and a videoconference interview for shortlisted candidates. This is an excellent opportunity for a motivated researcher interested in AI-driven chemistry, molecular simulation, and interfacial reactivity to join a highly collaborative and internationally connected doctoral project.