25.11.28 Postdoc Positions in Machine Learning and Ab Initio Simulations: Marx Group

Job listing:

Postdoc Positions in Machine Learning and Ab Initio Simulations – Marx Group

We invite applications for Postdoctoral Research Associate positions in the Marx Group at the University of Bochum ( Positions begin immediately and run for two years, with possible extensions.

Responsibilities

• Conduct research on modern ab initio simulation techniques, particularly highly accurate machine‑learning extensions (e.g., JCTC 18, 5492, 2022; PRL 129, , 2022; PRR 5, , 2023; JCTC 21, 5382, 2025).
• Collaborate on joint projects with experimental partners and other theory groups.
• Explore topics such as aqueous interfaces, vibrational spectroscopy, and quantum cryochemistry using artificial neural networks or path integrals.
• Leverage HPC platforms and the Core Facility for Simulation at ZEMOS.
• Attend international conferences and workshops with full funding.

Qualifications

• PhD in computational/theoretical chemistry, physics, or a related field.
• Significant experience in molecular dynamics and electronic structure methods.
• Interest in machine‑learning potentials and advanced simulation methodologies.

Additional Information

The Marx Group is a key pillar of the Cluster of Excellence RESOLV ( and the Center for Solvation Science ZEMOS ( You will have access to cutting‑edge infrastructure and conference funding.

How to Apply

Send your CV and resume as a PDF file to Professor Dominik Marx , Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany, at theochem%theochem.rub.de (replace % with @ to send). Mention that you learned about this job via the Computational Chemistry List Job Listing at

Women, persons with disabilities, and applicants with equal legal status are especially encouraged to apply. Consideration will begin immediately and continue until the positions are filled.