[Hiring] Research Scientist, Catalyst Simulation @SandboxAQ

Role Description

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.

Qualifications

• 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.

Requirements

• 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.

Benefits

• Competitive base salary, performance-based incentives or bonuses (where applicable), and equity participation.
• 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.
• Fully remote, flexible paid time off, company-wide seasonal breaks, and support for flexible work arrangements that enable sustainable performance.
• Opportunities for continuous learning and growth through on-the-job development, cross-functional collaboration, and access to internal learning and development programs.