Postdoctoral Appointee - AI-Driven Computational Catalysis

Job overview

The Postdoctoral Appointee - AI-Driven Computational Catalysis role is an onsite position based in Lemont, IL, with a salary range of $72,879 to $121,465 per year. This role supports the Chemical Sciences and Engineering Division at Argonne National Laboratory, contributing to innovative research at the intersection of computational catalysis, quantum chemistry, and artificial intelligence. The role exists to advance the fundamental understanding of heterogeneous catalysis through first-principles simulations and the development of next-generation AI approaches. The appointee will perform quantum mechanical calculations and design physics-aware AI models to accelerate discovery and mechanistic insight in catalytic systems.

What you'll do

• Conduct computational studies of catalytic active sites and reaction pathways using quantum mechanical methods.
• Develop advanced AI/ML models, including agentic and physics-aware approaches, for applications in catalysis.
• Collaborate closely with experimental teams to connect computational predictions with experimental observations.
• Communicate research results effectively through publications, presentations, and team interactions.

What we're looking for

Skills & competencies

full-time

day shift

argonne national laboratory

lemont il

postdoctoral

ai

computational catalysis

quantum chemistry

research

scientific

$72,879-$121,465/yr

Work arrangement

• Weekend coverage required

Benefits & perks

• Comprehensive benefits package including healthcare and insurance.

Why this role

Interdisciplinary research environment, access to high-performance computing, and collaboration with experimental researchers.

About the employer

Argonne National Laboratory is hiring for this role. Industry: Space Research and Technology. Sector: 92.