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Computational Catalysis Jobs (NOW HIRING)

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 ...

Ucf

Postdoctoral Scholar, Physics

Orlando, FL

The Computational Catalysis Group, led by Prof. Shyam Kattel at the University of Central Florida, has an immediate opening for a postdoctoral researcher position. An ideal candidate should have ...

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How much do computational catalysis jobs pay per hour?

As of Jul 21, 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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Computational Catalysis jobs near you
Infographic showing various Computational Catalysis job openings in the United States as of July 2026, with employment types broken down into 48% Internship, 1% As Needed, 19% Full Time, 28% Part Time, and 4% Nights. Highlights an 45% Physical, and 55% Remote job distribution, with an average salary of $114,249 per year, or $54.9 per hour.

Pre-Doctoral Researcher, Initiative for Computational Catalysis

Flatiron Institute

Manhattan, NY • On-site

$60K/yr

Full-time

Posted 13 days ago

Job description

Description
ORGANIZATIONAL OVERVIEW
The Flatiron Institute is a research unit established by the Simons foundation to advance scientific research through computational methods, including data analysis, modeling and simulation. The Initiative for Computational Catalysis is the newest to the Flatiron Institute launched in July 2024 and is dedicated to the development and application of computational techniques enabling the rational design of more efficient and affordable catalysts. In order to tackle the complex mechanisms and dynamics of catalytic processes, research from electronic structure, molecular dynamics, and machine learning are combined in computational approaches. In addition to ICC, the Flatiron Institute hosts the Centers for Computational Astrophysics, Computational Biology, Computational Mathematics, Computational Quantum Physics, and Computational Neuroscience, and a common scientific computing core.
The Initiative for Computational Catalysis (ICC) seeks temporary full-time Pre-doctoral Researchers as part of its Pre-Doctoral Program. This program provides graduate students pursuing their PhD in a relevant field the opportunity to be employed at the ICC for 4 months for the purpose of working on a research project with one or more ICC staff mentors. This position will be based onsite at the foundation in New York City.
Applicants for this position should indicate in their application one or more potential mentors at ICC and must have the approval of their thesis advisor. Pre-doctoral sessions will be held in the Fall and Spring. Applications submitted by May 29, 2026 will be considered for the Fall 2026 session. Applications submitted by August 28, 2026 will be considered for the Spring 2027 session.
Research projects may entail developing and implementing the concepts, algorithms and codes needed to obtain insight into the microscopic processes of catalytic reactions, and ultimately predict materials with targeted catalytic properties. Information about potential mentors and research projects may be obtained from ICC's website.
Qualifications
Education
  • Currently engaged in dissertation research in a PhD program in a field such as physics, chemistry, materials science, or a related field relevant to the proposed research.

ESSENTIAL FUNCTIONS/RESPONSIBILITIES
  • Reporting to a designated ICC staff scientist, the research intern will apply skills of analytical calculation, algorithm development and implementation, testing and running computer codes, and data analysis to topics of relevance to ICC's mission.
  • Other responsibilities including reporting on research, writing documentation, and performing other ICC mission-related tasks or duties as required.

Experience
  • At least 1-2 years of advanced course work in areas relevant to the proposed research along with 1 or more years of relevant research experience.
  • Demonstrated understanding of basic research skills
  • Experience with programming in one or more of the following: Matlab, Python, Julia, Fortran or C/C++ under Windows, OS-X or Linux operating systems.

Related Skills & Other Requirements
  • Technical and scientific curiosity
  • Professional and effective communication skills
  • Excellent collaboration skills
  • Knowledge of software engineering practices for working in groups, including software development life cycles, coding standards, code review and version control systems (e.g., Git) and of linux is desirable.

Application Instructions
REQUIRED APPLICATION MATERIALS
  • CV and publication list
  • Description of previous research experience (not to exceed two pages)
  • Research proposal of not more than 2 pages outlining planned work at Flatiron including name(s) of potential mentor(s) and the Fall or Spring session dates.
  • Two (2) letters of recommendation submitted confidentially by the letter writers through Interfolio. One letter must be from the applicant's PhD supervisor and must explicitly approve the applicant's possible participation in the Pre-Doctoral Program as well as confirm that, should they be selected, there will be tuition support during their time in the Pre-Doctoral program.

SESSION DATES:
  • Fall 2026: September 8, 2026 to December 18, 2026
  • Spring 2027: January 11, 2027 to May 14, 2027

APPLICATION DEADLINE:
  • The application deadline for the Fall program is May 29, 2026
  • The application deadline for the Spring program is August 28, 2026

COMPENSATION AND BENEFITS
  • The full-time annualized compensation for this position is $60,000, which will be prorated for the term.
  • This position is eligible for medical benefits only.

Apply