Postdoctoral Appointee – AI-Driven Computational Catalysis

About the position

Postdoctoral Appointee – AI-Driven Computational Catalysis

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.

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.

Argonne encourages everyone to apply for employment.

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.

Failure to obtain or maintain such government access authorization could result in the withdrawal of a job offer or future termination of employment.

Our scientists and engineers conduct world-class research in clean energy, the environment, technology, national security and more.

What you’ll bring

• 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-com…
• 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.

At a glance

Position type

Postdoc

Institution

UChicago Argonne, LLC

Department

Not stated

Research group

Not stated

Location

Lemont, IL USA, United States, US

Supervisor / contact person

Not stated

Funding

Funding not stated
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…

Duration

Not stated

Expected start

Not stated

Vacancy reference

423238

Research focus

Discipline

Materials Science, Chemistry, Physics, Chemical Engineering

Research area

Not stated

Methods

Not stated

Software

VASP, Python

Dates to know

Listed on FOSS Positions

18 Sep 2026

Original advertisement date

2026-08-07

Application deadline

Deadline not stated

Priority review date

Not stated

Last checked

18 Sep 2026

Last updated

18 Sep 2026

This work will be carried out in close collaboration with experimental researchers, providing a highly integrated and interdisciplinary research environment.

How to apply

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 Appointe…

Contact: careers@anl.gov

Original sources

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