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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

... computational catalysis and experimental design. The successful candidate will contribute to building AI-native frameworks that combine physics-based modeling, machine-learning methods, knowledge ...

Susteon

Catalysis Scientist

Morrisville, NC · On-site

About the role We are hiring a Catalysis Scientist to anchor the lab-bench side of an industrial ... Experience working closely with computational or ML teams and structured data systems (SQL, time ...

Susteon Inc.

Catalysis Scientist

Morrisville, NC · On-site

$120 - $180/hr

About the role We are hiring a Catalysis Scientist to anchor the lab-bench side of an industrial ... Experience working closely with computational or ML teams and structured data systems (SQL ...

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Computational Catalysis information

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How much do computational catalysis jobs pay per hour?

As of Aug 31, 2026, the average hourly pay for 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 computational catalysis?

A Computational Catalysis job involves using theoretical models, simulations, and data analysis to study and design catalysts for chemical reactions. By leveraging quantum chemistry, density functional theory (DFT), molecular dynamics, and machine learning, computational catalysis helps predict reaction mechanisms, optimize catalyst performance, and guide experimental efforts. Professionals in this field work in academia, industry, or research institutions, often collaborating with experimental chemists and engineers to accelerate catalyst discovery and improve industrial processes.

What does a computational catalysis professional do?

Professionals in Computational Catalysis spend their days designing and running computer simulations of catalytic systems, analyzing large sets of data, and interpreting results to gain insights into chemical reactions. They often collaborate closely with experimental chemists and materials scientists to validate findings or suggest new experiments. Managing projects, preparing technical reports or publications, and staying updated on the latest computational methods are also common parts of the role. This mix of technical analysis, teamwork, and continuous learning creates a dynamic and intellectually stimulating work environment.

What are the key skills and qualifications needed to thrive in computational catalysis?

To thrive in Computational Catalysis, you need solid expertise in chemistry, materials science, and computational modeling, often supported by an advanced degree such as a PhD in a relevant field. Familiarity with quantum chemistry software (e.g., VASP, Gaussian, or Quantum ESPRESSO), high-performance computing environments, and coding languages like Python is typically essential. Strong analytical thinking, problem-solving abilities, and effective communication are vital soft skills for conveying complex ideas and collaborating with multidisciplinary teams. These skills ensure accurate simulation of catalytic processes and foster innovation in developing efficient catalysts for industry applications.

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Computational Catalysis jobs near you
Infographic showing various Computational Catalysis job openings in the United States as of August 2026, with employment types broken down into 71% Full Time, 26% Part Time, 1% Temporary, and 2% Contract. Highlights an 69% Physical, 2% Hybrid, and 29% 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 25 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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