Research Scientist, Homogeneous Catalyst Simulation

About the role

SandboxAQ is seeking a Research Scientist to join its Computational Catalysis team. You will work with interdisciplinary experts to develop and apply state‑of‑the‑art computational tools for homogeneous catalyst discovery, mechanism elucidation, and reaction optimization.

Key responsibilities

• Design and implement computational workflows to study reaction mechanisms, catalyst speciation, selectivity, and reactivity in molecular catalytic systems.
• Support industrial partners in the chemical, pharmaceutical, and energy sectors on catalyst discovery and optimization projects.
• Develop large‑scale quantum chemistry datasets and machine‑learning models for homogeneous catalysis.
• Collaborate with platform, ML, and software engineering teams to improve workflow efficiency and performance.
• Prepare high‑impact reports, presentations, and publications for internal and external audiences.
• Mentor junior scientists and interns, promoting best research and software practices.

Required profile

• PhD in Chemistry, Chemical Engineering, Materials Science, or a closely related discipline (or equivalent practical experience).
• Proven experience with atomistic simulation methods for homogeneous catalysis, including quantum chemistry, ML potentials, reaction‑path analysis, and kinetics.
• Strong publication record demonstrating interdisciplinary collaboration.
• 3+ years of industrial R&D experience supporting experimental groups is highly desired.

Required skills

• Python programming for computational chemistry and reaction analysis.
• Quantum chemistry methods and data‑driven modeling.
• Machine‑learning techniques applied to catalyst discovery.
• High‑performance computing (HPC) environments and use of open‑source packages.

What we offer

• Competitive base salary, performance‑based incentives, and equity participation.
• Comprehensive medical, dental, vision coverage and retirement savings with company match.
• Fully remote work, flexible paid time off, and seasonal company‑wide breaks.
• Opportunities for continuous learning, cross‑functional collaboration, and career growth.