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Full Time Computational Catalysis Jobs (NOW HIRING)

Virginia Tech

Postdoctoral Associate

Blacksburg, VA · On-site

They are seeking multiple full-time Postdoctoral Associates to develop agentic AI systems for computational catalysis and experimental design, collaborating with interdisciplinary research groups in ...

Virginia Tech

Postdoctoral Associate

Blacksburg, VA

... full-time Postdoctoral Associate positions to drive the development of agentic AI systems for accelerating computational catalysis and experimental design. The successful candidate will contribute to ...

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Full Time Computational Catalysis information

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How much do full time computational catalysis jobs pay per hour?

As of Aug 15, 2026, the average hourly pay for full time computational catalysis in the United States is $54.93, according to ZipRecruiter salary data. Most workers in this role earn between $46.88 and $73.56 per hour, depending on experience, location, and employer.

What is the difference between Full Time Computational Catalysis vs Full Time Chemical Engineer?

AspectFull Time Computational CatalysisFull Time Chemical Engineer
Required CredentialsAdvanced degrees in chemistry, chemical engineering, or related fields; proficiency in computational modelingBachelor's or master's in chemical engineering; some roles may require professional licensure
Work EnvironmentResearch labs, offices, computational clustersIndustrial plants, manufacturing facilities, laboratories
Employer & Industry UsageResearch institutions, academia, R&D divisions of chemical companiesManufacturing, process design, product development in chemical and petrochemical industries

Full Time Computational Catalysis focuses on modeling and simulating catalytic processes using computational tools, often in research settings. In contrast, Full Time Chemical Engineers apply engineering principles to design, optimize, and operate chemical processes in industrial environments. While both roles require a strong chemistry background, their daily tasks, work environments, and industry applications differ significantly.

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The top searched job categories for Full Time Computational Catalysis jobs are:

Full Time Computational Catalysis jobs near you
Infographic showing various Full Time Computational Catalysis job openings in the United States as of August 2026, with employment types broken down into 4% Internship, 61% Full Time, 33% Part Time, and 2% Contract. Highlights an 62% Physical, 2% Hybrid, and 36% Remote job distribution, with an average salary of $114,249 per year, or $54.9 per hour.

Postdoctoral Appointee - AI-Driven Computational Catalysis

Argonne National Laboratory

Lemont, IL • On-site

$72K - $121K/yr

Full-time

Posted 8 days ago

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.
Click here to view Argonne employee benefits!
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.

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