PhD student in theoretical chemistry - MICADO: Microdroplet catalysis of CO2-amine C-N bond formation
Develop predictive multiscale models for CO2-amine catalysis in microdroplets using machine learning and molecular dynamics.
Best for:Best for candidates with a strong foundation in theoretical or computational chemistry, statistical mechanics, and an interest in applying machine learning to reactive molecular systems.
Overview
The MICADO project, part of the PRISM doctoral programme at PSL University, seeks a PhD student to investigate the molecular mechanisms of CO2-amine C-N bond formation in aqueous microdroplets. The research involves developing machine-learning interatomic potentials to enable large-scale reactive molecular dynamics simulations, bridging the gap between atomistic mechanisms and droplet-scale observables. Working within the Laboratoire de Chimie Physique et Chimie du Vivant at ENS-PSL, the candidate will collaborate closely with experimental partners at ETH Zürich to validate models through an iterative theory-experiment loop. This position offers a unique opportunity to apply advanced AI-driven simulation techniques to critical challenges in carbon capture and sustainable chemistry.
What you'll do
- Develop and fine-tune machine-learning interatomic potentials (MLIPs) for reactive systems using active learning protocols.
- Perform large-scale reactive molecular dynamics simulations to explore reaction mechanisms and free-energy profiles.
- Integrate atomistic simulation results into mesoscale reaction-diffusion models to predict droplet-scale kinetics.
- Collaborate with experimental partners at ETH Zürich to validate models against single-droplet measurement data.
- Participate in regular joint meetings and conduct a research stay of at least one month at ETH Zürich.
- Contribute to the development of automated workflows for generating training sets for reactive MLIPs.
Requirements
Degree required: Master’s degree in theoretical chemistry, computational chemistry, physical chemistry, or chemical physics.
Degree offered: PhD
Language: English; C1 (Advanced) proficiency required.
Instruction: English
- Solid background in quantum chemistry and/or statistical mechanics.
- Familiarity with molecular simulation methods such as molecular dynamics or Monte Carlo.
- Proficiency in programming for scientific computing.
- Demonstrated scientific curiosity and rigor.
- Must hold a Master’s degree or equivalent that entitles the holder to start a doctorate.
- Must not hold a doctoral degree.
- Transnational mobility rule: Must not have resided or carried out main activity in France for more than 12 months in the 3 years prior to the deadline.
- Must be available to start on 1 March 2027.
Funding & terms
How to apply
Deadline: 2026-10-31 (Europe/Paris)
Applications must be submitted through the official PRISM programme website. Ensure all required documentation is prepared according to the programme guidelines before the deadline.
- CV
- Academic transcripts
- Cover letter
- Reference letters
Contact
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