Machine learning and molecular dynamics for chemical reactivity:
Application to atmospheric aerosol chemistry
A PhD position is available in the theoretical chemistry group at the Chimie Physique et Chimie
du Vivant (CPCV) laboratory, located at École Normale Supérieure (ENS) in Paris.
The theoretical chemistry group at ENS develops machine learning interatomic potentials
designed for accurate and efficient simulations of reactive chemical processes. Our group has
introduced several advances for the optimized training of these potentials and their
combination with advanced path-sampling methods. Our methods have successfully
elucidated diverse aspects of key chemical mechanisms, including proton transport
(Grotthuss mechanism), acid-base reactions relevant for atmospheric chemistry, and
reactions of importance to prebiotic chemistry and origins of life scenarios.
The available PhD position will include both methodological developments in machine
learning for reactive simulations (including extensions to non-adiabatic processes and,
optimization of training set construction) and applications to reactivity in aqueous aerosols
for atmospheric chemistry, to address questions including aerosol nucleation, speciation and
photochemical processes.
Candidate Profile: We invite applicants holding a Master’s degree (or equivalent) in
theoretical chemistry, condensed matter or statistical physics. Prior experience in machine
learning and coding is advantageous but not mandatory.
Host laboratory: Chimie Physique et Chimie du Vivant (CPCV), ENS|PSL – Sorbonne Univ. –
CNRS, Department of Chemistry, Ecole Normale Supérieure, 24 rue Lhomond, Paris, France.
Supervision: Damien Laage (DR CNRS).
Working environment: The theoretical chemistry group at ENS is internationally recognized
for its multidisciplinary research, combining theoretical and computational methods
(machine learning, density functional theory simulations, classical molecular dynamics),
experimental collaborations (nonlinear vibrational spectroscopy, intense-field spectroscopy,
chiral spectroscopy), and practical applications in environmental chemistry, catalysis, and
drug design. Situated within the CPCV laboratory on the campus of Ecole Normale Supérieure,
the group offers a stimulating research environment in the vibrant Latin Quarter of Paris.
Start Date: October 2025.
Application Process: Interested candidates should send a detailed CV, a motivation letter
describing their research interests and in which aspects they feel most interested, and contact
information for at least two references.
Contact: damien.laage@ens.psl.eu