Associate Research Scientist, Initiative for Computational Catalysis

applicants in all areas of research relevant for computational catalysis, including electronic structure theory, statistical mechanics, molecular and quantum dynamics, and machine learning or data science approaches. In exceptional circumstances, appointment at the Research Scientist level may be considered. 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. Associate Research Scientists at ICC are researchers who develop theoretical concepts, algorithms, and codes, and apply these to obtain new insights into the electronic structure and molecular dynamics of catalyzed chemical reactions—including homogeneous, heterogeneous, and enzyme catalysis. Associate Research Scientists develop their own research programs and also work in collaboration with ICC Research Scientists as well as postdoctoral fellows. Reporting to a co-director of ICC, these positions are based at the Simons Foundation in New York City. Associate Research Scientists are typically appointed for an initial three-year period; the appointment may be renewed for up to another three years. Research Scientist positions are not term-limited. Associate Research Scientists may be reviewed for promotion to a non-term-limited position as a Research Scientist. Hiring will occur at either level depending on the qualifications of the applicant. Qualifications ESSENTIAL FUNCTIONS/RESPONSIBILITIES Conduct research and/or develop and implement novel algorithms and codes relevant to ICC research directions Publish research in refereed scientific and technical journals and present research at scientific conferences Provide publicly available software for use by the scientific community Support the public use of available software Assist in the organization of ICC-related workshops, conferences and group seminars Supervise research conducted by Flatiron research fellows and graduate and undergraduate students from neighboring institutions Mentor summer students and assist in the organization of summer programs Perform other duties or tasks as assigned or required MINIMUM QUALIFICATIONS Education Ph.D. in a related field Related Skills & Other Requirements Postgraduate research experience (typically 2 to 6 years for ARS positions) in theoretical chemistry, materials science, quantum many-body theory, condensed matter physics, or another field of interest to the ICC. A record of excellence in scientific publication Ability to do original and outstanding computational research Effective oral and written communication skills Ability to work independently as well as in a collaborative team environment Compensation & Benefits The full-time annual compensation range for this position is $130,000- $165,000. In addition to competitive salaries, the Simons Foundation provides employees with an outstanding benefits package. Application Instructions Required Application Materials CV Research statement outlining both past research accomplishments and a vision for scientific research at the ICC Three (3) letters of recommendation submitted confidentially by the letter writers DEADLINE Applications will be reviewed in December 2026 and considered on a rolling basis until the positions are filled. For full consideration, apply by December 1, 2026. Use of Artificial Intelligence (AI) in Application Materials The Flatiron Institute values authenticity, originality, and transparency throughout the application and hiring process. Applicants are expected to submit application materials that reflect their own original work, experiences, ideas, writing, and scientific or professional judgment. The use of AI-based tools may be appropriate for limited purposes during the hiring process, such as editing, formatting, or code review. However, application materials, including research statements, cover letters, personal statements, and other writing samples, should not be substantially authored or generated by AI systems. Applicants are encouraged to disclose any significant or material use of AI tools in the preparation of their application materials or throughout the hiring process. The Flatiron Institute does not use AI-based tools to screen applicants. To apply, please visit: https://apply.interfolio.com/196413