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How much do computational catalysis jobs pay per hour?

As of Jun 10, 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 are the key skills and qualifications needed to thrive in the Computational Catalysis position, and why are they important?

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.

What are some of the typical daily responsibilities for a professional in Computational Catalysis?

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 is a Computational Catalysis job?

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.

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What cities are hiring for Computational Catalysis jobs? Cities with the most Computational Catalysis job openings:
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Computational Catalysis jobs near you
Infographic showing various Computational Catalysis job openings in the United States as of June 2026, with employment types broken down into 67% Full Time, and 33% Contract. Highlights an 100% In-person job distribution, with an average salary of $114,249 per year, or $54.9 per hour.
Research Scientist, AI for the Chemical Sciences

Research Scientist, AI for the Chemical Sciences

Caltech

Pasadena, CA • On-site

$175K - $190K/yr

Full-time

Medical, Dental, Vision, Retirement, PTO

Posted 18 days ago

Job description

Caltech is a world-renowned science and engineering institute that marshals some of the world's brightest minds and most innovative tools to address fundamental scientific questions. We thrive on finding and cultivating talented people who are passionate about what they do. Join us and be a part of the diverse Caltech community.
Job Summary
We seek a Research Scientist with expertise at the interface of machine learning, data science, and the chemical sciences to lead the AI for the Chemical Sciences Summer Bootcamp. This individual will design and deliver an intensive, hands-on educational program while working closely with CCE faculty and external experts. The Research Scientist will also support post-bootcamp research integration, enabling participants to apply AI/ML methods to active research projects across CCE. The role is central to building sustainable computational infrastructure, curriculum, and collaborative research pathways in AI-enabled chemistry.
Essential Job Duties
  • Lead the design, development, and delivery of a two-week immersive summer bootcamp on AI/ML for the chemical sciences.
  • Develop and teach lectures and hands-on computational laboratories covering data curation, molecular representations, machine learning models, deep learning, generative models, and applications in reactions, catalysis, and spectroscopy.
  • Coordinate with CCE faculty and invited guest lecturers to integrate domain expertise into the curriculum.
  • Provide year-round mentorship and technical support to bootcamp participants as they transition AI/ML skills into active research projects within CCE laboratories.
  • Develop and maintain computational workflows, datasets, and teaching materials for reuse and long-term integration into CCE training programs.
  • Support interdisciplinary research collaborations that combine experimental and computational approaches.
  • Contribute to the development or operation of shared automation or robotic experimentation platforms linked to AI-driven research.
  • Publish and disseminate methodological or applied research outcomes arising from bootcamp-enabled projects.
  • Assist with assessment, reporting, and continuous improvement of the bootcamp program.
  • Participate in outreach, workshops, and related educational activities within CCE.
  • Perform other related job duties as assigned.
Basic Qualifications
  • PhD in chemistry, chemical engineering, materials science, computer science, or a closely related field.
  • Demonstrated expertise in machine learning and data science applied to problems in the chemical sciences.
  • Experience developing and implementing computational workflows for chemical data analysis or modeling.
  • Strong programming skills relevant to scientific computing and ML.
  • Experience teaching, mentoring, or training students and researchers.
  • Ability to work collaboratively with faculty, students, postdoctoral researchers, and administrative staff.
  • Strong written and oral communication skills.
  • High scientific rigor, creativity, and ethical standards.
  • Excellent organizational and time management skills, with the ability to manage multiple responsibilities.
Preferred Qualifications
  • Experience applying ML to molecular property prediction, reactions, catalysis, or spectroscopy.
  • Familiarity with deep learning architectures such as graph neural networks and generative models.
  • Experience with ML-accelerated electronic structure methods, molecular dynamics, or spectral analysis.
  • Experience with automation hardware or robotic platforms for chemical experimentation.
  • Background in curriculum development or educational program leadership.
  • Familiarity with best practices in data curation, model interpretability, and responsible AI use.
Required Documents
  • Resume

Hiring Range
$175,000 - $190,000 Per Year
The salary of the finalist(s) selected for this role will be set based on a variety of factors, including but not limited to, internal equity, experience, education, specialty and training.
As one of the largest employers in Pasadena, CA, Caltech is committed to providing comprehensive benefits to eligible employees and their eligible dependents. Our benefits package includes competitive compensation, health, dental, and vision insurance, retirement savings plans, generous paid time off (vacation, holidays, sick time, parental leave, bereavement, etc.), tuition reimbursement, and more. Non-benefit eligible employees will have access to some benefits such as onsite counseling and sick time. Learn more about our benefits and staff perks.
EEO Statement
We are an equal opportunity employer and all qualified applicants will receive consideration for employment without regard to age, race, color, religion, sex, sexual orientation, gender identity, or national origin, disability status, protected veteran status, or any other characteristic protected by law.
Caltech is a VEVRAA Federal Contractor.
To read more Equal Employment Opportunity (EEO) go to eeoc_self_print_poster.pdf.
Disability Accommodations
Caltech complies with the Fair Employment and Housing Act (FEHA) and the Americans with Disabilities Act (ADA). We consider reasonable accommodation measures that may be necessary for eligible applicants and employees to perform the essential functions of a position.
If you would like to request an accommodation to complete this application, interview, or otherwise participate in the employee selection process, please contact Caltech Recruiting at employment@caltech.edu.
Additionally, if you do not meet the basic qualifications of a role but believe you can perform the essential functions of the job with reasonable accommodation, please reach out to Caltech Recruiting at employment@caltech.edu.

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