Postdoctoral Appointee – AI-Driven Computational Catalysis
- Argonne National Laboratory
- Location: Lemont, IL
- Job Number: 7368457 (Ref #: 423238)
- Posting Date: Newly posted
Job Description
The Chemical Sciences and Engineering Division invites applications for aPostdoctoral Appointeeto contribute to innovative research at the intersection ofcomputational catalysis, quantum chemistry, and artificial intelligence. This position offers an exciting opportunity to advance fundamental understanding of heterogeneous catalysis through bothfirst-principles simulationsand the development ofnext-generation AI approaches.
The successful candidate will performquantum mechanical calculationsto investigate catalytic active sites and reaction mechanisms in heterogeneous catalytic systems. In parallel, they will design and developagentic AIand physics-aware AI modelsto 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.
Key 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
Position 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 inquantum mechanicsandelectronic structure theory
Demonstrated expertise in developing advancedAI/ML modelsfor applications inphysics, chemistry, or materials science
Experience withperiodic simulation codessuch asVASP
Proficiency inPython programming
Excellentwritten and oral communication skills
Ability to model Argonne’s core values of impact, safety, respect, integrity, and teamwork
Job Family
PostdoctoralJob Profile
Postdoctoral AppointeeWorker Type
Long-Term (Fixed Term)Time Type
Full timeThe expected hiring range for this position is $72,879.00-$121,465.00.Please note that the pay range information is a general guideline only. The pay offered to a selected candidate will be determined based on factors such as, but not limited to, the scope and responsibilities of the position, the qualifications of the selected candidate, business considerations, internal equity, and external market pay for comparable jobs. Additionally, comprehensive benefits are part of the total rewards package.
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