Job Description

Co-directed by Angel Rubio and Timothy Berkelbach, the Initiative for Computational Catalysis (ICC) develops and applies new computational techniques to fundamental open problems in catalysis, broadly defined. These techniques will possess the accuracy necessary for meaningful, quantitative predictions of catalytic chemical reactions, such as those underlying the transition away from a fossil fuel dependent economy, with more general impacts in the energy, agricultural, pharmaceutical, and transportation industries. Specifically, the ICC has dedicated research efforts in molecular and solid-state electronic structure theory, statistical mechanics and enhanced sampling, and machine learning for chemistry and materials science. For more information about the research agenda of ICC, see: https://www.simonsfoundation.org/flatiron/initiative-on-computational-catalysis/

ICC opened on July 1, 2024 and will be a ten-year effort within the Flatiron Institute. ICC is composed of research and software scientists at career stages from recent Ph.D.s through senior scientists, as well as support staff, visiting scientists, and affiliated graduate students and interns. ICC has vigorous visitor and workshop programs and maintains strong interactions with scientists from neighboring institutions.

Flatiron research fellows (FRFs) in ICC are individuals at the postdoctoral level with backgrounds in one or more of the following areas: theoretical chemistry, materials science, condensed matter physics, machine learning, applied mathematics, or computer science. Reporting to Research Scientists, Associate Research Scientists, or the co-Directors as appropriate, FRFs work on developing and applying new theories, methods, and software to understand the electronic structure and chemical dynamics of reactions in catalysis. Fellows are expected to disseminate their results through scientific publications, production of open-source software, participation in conferences, workshops, and seminars, and through mentorship of undergraduate and graduate students as appropriate. If applicable, an applicant can be hired into a Flatiron Research Fellow-Software position, suitable for a postdoctoral-level scientist with interests more directly aligned to our software and coding efforts.

The initial appointments are generally for two years, with the possibility of renewal for a third year, contingent on performance. FRFs may be eligible for subsidized housing within walking distance of the ICC. The anticipated start date is early September 2027.

Responsibilities include but are not limited to:

• Performing theoretical and computational research
• Developing, implementing and maintaining scientific software
• Assisting in the organization of ICC and Flatiron-wide collaborative activities including seminars, workshops and meetings
• Actively participating in the preparation of manuscripts for publication and of presentations at scientific conferences
• Assisting in student mentorship
• Sharing expertise and providing training and guidance to ICC staff and visitors as needed.

This position will be based, and have a principal office or workspace, at the foundation’s offices in New York City.

Qualifications

Education

• Ph.D. in relevant field

Related Skills & Other Requirements

• Ability to do original and outstanding theoretical/computational research in chemistry, materials science, condensed matter physics, machine learning, applied mathematics, computer science, or a related field;
• Expertise in computational methods, data analysis, software and algorithm development, modeling, machine learning, high-performance and parallel computing, or scientific simulation;
• Effective oral and written communication skills;
• Ability to work well independently as well as in a collaborative team environment.

COMPENSATION AND BENEFITS

• The full-time annual compensation for this position is $95,000.
• In addition to competitive salaries, the Simons Foundation provides employees with an outstanding benefits package.

Application Instructions

REQUIRED APPLICATION MATERIALS

• Curriculum vitae with publication list
• Research statement of not more than 4 pages describing past important results as well as current and future research interests which may include both scientific topics and algorithm and software development. The statement may also discuss joint projects with other Flatiron Institute Centers.
• Three (3) letters of recommendation

DEADLINE

Applications for available positions that begin in 2027 will be reviewed in Fall 2026 and considered on a rolling basis until the positions are filled. For full consideration, application by December 4th, 2026 is recommended.

Equal Employment Opportunity Statement

Our Commitment to Expanding Pathways to Science & Opportunities for All:

Many of the greatest ideas and discoveries come from a diverse mix of minds, backgrounds, and experiences. The Simons Foundation is committed to advancing basic science and mathematics to benefit humankind and expand our collective understanding of our world. As part of our mission, we support partners, programs, and initiatives that seek to broaden the scientific community and open pathways to science and mathematics careers.

The Simons Foundation provides equal opportunities to all applicants without regard to race, religion, color, age, sex, pregnancy, national origin, sexual orientation, gender identity, genetic disposition, neurodiversity, disability, veteran status, or any other protected category under federal, state, and local law