Postdoc in AI-Driven Computational Catalysis (DFT and Agentic AI) at Argonne National Laboratory
Job Description
Argonne’s Chemical Sciences and Engineering Division is hiring a postdoctoral appointee at the intersection of computational catalysis, quantum chemistry and AI. The postdoc will use quantum mechanical calculations to study active sites and reaction mechanisms in heterogeneous catalysts, and build agentic and physics-aware AI models to speed up discovery, working closely with experimental teams.
At a glance
- Position: Postdoctoral Appointee (req. 423238)
- Division: Chemical Sciences and Engineering
- Posted: 7 August 2026
- PhD: Within the last 0-5 years
- Pay: $72,879 to $121,465
- Apply: open until filled (re-checked 13 October 2026)
About the computational catalysis postdoc
- Study catalytic active sites and reaction pathways with quantum mechanical methods
- Develop agentic and physics-aware AI/ML models for catalysis
- Connect predictions with experiments
- Publish and present results
The research environment
The advert describes a highly integrated, interdisciplinary setting where computational work is carried out in close collaboration with experimental catalysis researchers.
Before you apply
Argonne asks applicants to disclose any participation in foreign government sponsored or affiliated activities (US Department of Energy Order 486.1A), and its posts may require a government access authorisation after hiring. Offers depend on a background check.
What Argonne is looking for
- A recent PhD in chemistry, physics, chemical engineering or a related field
- A strong foundation in quantum mechanics and electronic structure theory
- Expertise building advanced AI/ML models for physics, chemistry or materials
- Experience with periodic codes such as VASP
- Python proficiency
Pay and location
Argonne gives an expected hiring range of $72,879 to $121,465 a year for this postdoctoral appointment, depending on qualifications and other factors, plus benefits. It is a fixed-term, full-time post in Lemont, Illinois.
How to apply
Apply through the official Argonne job posting. Argonne’s posting does not give a closing date, so the role is open until filled; ResearchJobs.in will re-check this listing on 13 October 2026. Check the posting for location and work-authorisation details before you apply.
See all our postdoc jobs, or browse more research jobs on ResearchJobs.in.
Hiring institution: Argonne National Laboratory
Official advertisement: argonne.wd1.myworkdayjobs.com
How to prepare for this application
- DFT plus ML: show a workflow where ML guided or replaced DFT calculations.
- Agentic AI: be ready to discuss LLM agents for simulation workflows.
- Experiment links: give an example of theory matching experiment.
- Code: share your repositories.
About Argonne
Argonne National Laboratory in Lemont, Illinois, near Chicago, is a US Department of Energy national laboratory with large programmes in battery science, catalysis and materials, and access to the Advanced Photon Source synchrotron.
