Postdoctoral Appointee - AI-Driven Computational Catalysis

Argonne National Laboratory; United States; On-site; USD 73,000 - 121,000; Full time

Job summary

Argonne National Laboratory invites applications for a Postdoctoral Appointee to advance binding quantum chemistry with AI-driven catalysis research. The role combines first-principles simulations of catalytic active sites with cutting-edge AI methods to accelerate discovery, and to deepen mechanistic understanding in heterogeneous catalysis.

The successful candidate will conduct quantum mechanical calculations, develop agentic and physics-aware AI models, and work closely with experimental

Qualifications

• Recent or soon-to-be-completed PhD (0–5 years) in chemistry, physics, chemical engineering, or a closely related field.
• Strong foundation in quantum mechanics and electronic structure theory.
• Expertise in developing AI/ML models for 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 catalysis applications.
• Collaborate closely with experimental teams to connect computational predictions with experiments.
• Communicate research results effectively through publications and presentations.

Skills

Python programming

Quantum mechanics

AI/ML for physics

Team collaboration

Education

PhD in chemistry, physics, chemical engineering or related field

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 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. Argonne is committed to nondiscrimination and considers all qualified applicants for employment without regard to any characteristic protected by law.

Argonne employees, and certain guest researchers and contractors, are subject to particular restrictions related to participation in Foreign Government Sponsored or Affiliated Activities, as defined and detailed in United States Department of Energy Order 486.1A. You will be asked to disclose any such participation in the application phase for review by Argonne's Legal Department.

All Argonne offers of employment are contingent upon a background check that includes an assessment of criminal conviction history conducted on an individualized and case-by-case basis. Please be advised that Argonne positions require upon hire (or may require in the future) for the individual be to obtain a government access authorization that involves additional background check requirements. Failure to obtain or maintain such government access authorization could result in the withdrawal of a job offer or future termination of employment.