Research Scientist - Computational Catalysis

The Opportunity

As a Research Scientist on our Computational Catalysis team, you will join a dedicated team of subject matter experts, computational scientists, software developers, and machine learning experts, leveraging an ensemble of state-of-the-art proprietary computational tools to solve real-world challenges.

In this role, you will be responsible for supporting one or more of the following core focus areas:

• Supporting the design and implementation of computational workflows to study reaction mechanisms, catalyst speciation, selectivity, and reactivity in molecular catalytic systems.

• Supporting homogeneous catalyst discovery and optimization projects with our industrial partners in the chemical, pharmaceutical, and energy sectors.

• Developing large-scale quantum chemistry datasets and machine learning models for homogeneous catalysis.

Key Responsibilities

• Project & Client Leadership

  • Support client engagements focused on the research, development, discovery, and optimization of novel homogeneous catalysts, ligands, and reaction conditions.

  • Support business functions with technical diligence and proposal development for pre-sales customer engagements.

• Technical Execution & Innovation

  • Deploy and support the design and implementation of computational workflows to investigate catalytic cycles, elementary reaction steps, transition states, catalyst speciation, and structure-selectivity relationships in homogeneous catalysis.

  • Collaborate with platform, machine learning, and software engineering teams to continuously improve the efficiency and performance of discovery workflows.

  • Develop large-scale datasets and machine-learned models for molecular catalyst and reaction discovery.

• Communication & Mentorship

  • Prepare and deliver high-impact reports, presentations, and publications to communicate research findings to internal, academic, and industry partners.

  • Mentor junior scientists and interns in catalysis, reaction engineering, and computational methods, championing best research and software practices.

Essential Skills & Experience

• PhD in Chemistry, Chemical Engineering, Materials Science, or an equivalent/related discipline, or equivalent practical experience.

• Experience developing and utilizing modern atomistic simulation methods for homogeneous catalysis, including quantum chemistry, machine learning potentials, reaction-path analysis, kinetics, and data-driven models.

• Experience performing in silico catalyst discovery and/or optimization projects, with emphasis on molecular catalyst design, mechanism elucidation, and selectivity control.

• Strong background in software development with Python, particularly for computational chemistry and reaction analysis, and experience implementing open-source packages in an HPC environment.

• Ability to collaborate effectively within diverse, interdisciplinary teams.

• A strong publication record demonstrating interdisciplinary collaboration and the ability to adapt to new technologies and methodologies in catalysis research.

Highly Desired Skills & Experience

• 3+ years of proven industrial R&D experience supporting experimental groups with computational studies for homogeneous catalyst discovery, mechanism elucidation, or selectivity optimization.

• Hands-on experience or familiarity with experimental methods for homogeneous catalysis research (e.g., organometallic synthesis, reaction screening, spectroscopy, and mechanistic studies).

• Experience developing software in an industrial setting as part of a software engineering team, with familiarity with software development best practices like Agile.

• Willingness to travel occasionally for in-person meetings with industrial partners.

Why Join Us?

We offer competitive compensation, a comprehensive benefits package, and opportunities for professional growth.

• Compensation: Competitive base salary, performance-based incentives or bonuses (where applicable), and equity participation.

• Benefits: Comprehensive medical, dental, and vision coverage for employees and dependents with generous employer premium contributions, retirement savings with company matching, paid parental leave, and inclusive family-building benefits.

• Work-Life Balance: Fully remote, Flexible paid time off, company-wide seasonal breaks, and support for flexible work arrangements that enable sustainable performance.

• Career Development: Opportunities for continuous learning and growth through on-the-job development, cross-functional collaboration, and access to internal learning and development programs.