Postdoctoral Appointee – AI-Driven Computational Catalysis

Argonne National Laboratory; Lemont (IL); On-site; USD 73,000 - 121,000; Full time

Job summary

Argonne National Laboratory’s Chemical Sciences and Engineering Division invites applications for a Postdoctoral Appointee to advance research at the intersection of computational catalysis, quantum chemistry, and AI. You will perform first-principles calculations and develop AI models to accelerate discovery in heterogeneous catalysis.

The position emphasizes collaboration with experimental teams, strong communication, and the ability to translate computational predictions into mechanistic

Qualifications

• Recent or soon-to-be-completed PhD in chemistry, physics, chemical engineering, or a closely related field.
• Strong foundation in quantum mechanics and electronic structure theory.
• Demonstrated expertise in developing advanced AI/ML models for physics, chemistry, or materials.
• 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.

Skills

Quantum chemistry

AI/ML models

Python programming

VASP

Communication skills

Education

PhD in chemistry/physics/chemical engineering

Tools

VASP

Job description

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.

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 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

Job Details

• Job Family Postdoctoral
• Job Profile Postdoctoral Appointee
• Worker Type Long-Term (Fixed Term)
• Time Type Full time

The 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.

As an equal employment opportunity employer, and in accordance with our core values of impact, safety, respect, integrity and teamwork, Argonne National Laboratory is committed to a safe and welcoming workplace that fosters collaborative scientific discovery and innovation.

Argonne encourages everyone to apply for employment.

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