Postdoctoral Appointee – AI-Driven Computational Catalysis
About The Position
The Chemical Sciences and Engineering Division invites applications for a Postdoctoral Appointee to contribute to innovative research at the intersection of computational catalysis, quantum chemistry, and artificial intelligence. This position offers an exciting opportunity to advance fundamental understanding of heterogeneous catalysis through both first-principles simulations and the development of next-generation AI approaches. The successful candidate will perform quantum mechanical calculations to investigate catalytic active sites and reaction mechanisms in heterogeneous catalytic systems. In parallel, they will design and develop agentic AI and physics-aware AI models to accelerate discovery and deepen mechanistic insight in catalysis. This work will be carried out in close collaboration with experimental researchers, providing a highly integrated and interdisciplinary research environment.
Requirements
- Recent or soon-to-be-completed PhD (within the last 0-5 years) in chemistry, physics, chemical engineering, or a closely related field
- A strong foundation in quantum mechanics and electronic structure theory
- Demonstrated expertise in developing advanced AI/ML models for applications in physics, chemistry, or materials science
- Experience with periodic simulation codes such as VASP
- Proficiency in Python programming
- Excellent written and oral communication skills
- Ability to model Argonne’s core values of impact, safety, respect, integrity, and teamwork
Responsibilities
- 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
Benefits
- Comprehensive benefits are part of the total rewards package.
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What This Job Offers
Job Type
Full-time
Career Level
Entry Level
Education Level
Ph.D. or professional degree
