Research Scientist, Catalyst Simulation

About the role

Join our Computational Catalysis team to advance catalyst simulation. You will apply advanced computational methods to solve real-world problems. This role involves designing and implementing workflows for reaction mechanisms and supporting catalyst discovery.

Key facts

What you'll do

• Lead client projects focused on developing and optimizing homogeneous catalysts, ligands, and reaction conditions.
• Assist business functions with technical assessments and proposal creation for pre-sales engagements.
• Design and implement computational workflows to analyze catalytic cycles, reaction steps, and structure-selectivity in homogeneous catalysis.
• Collaborate with platform, machine learning, and software engineering teams to improve discovery workflow efficiency.
• Create extensive datasets and machine learning models for molecular catalyst and reaction discovery.
• Prepare and present research findings to internal teams, academic partners, and industry collaborators.
• Guide junior scientists and interns in catalysis, reaction engineering, and computational methods, promoting best practices.

Requirements

• PhD in Chemistry, Chemical Engineering, Materials Science, or a related field, or equivalent practical experience.
• Experience with modern atomistic simulation methods for homogeneous catalysis, including quantum chemistry, machine learning potentials, reaction-path analysis, kinetics, and data-driven models.
• Experience with in silico catalyst discovery or optimization, focusing on molecular catalyst design, mechanism elucidation, and selectivity control.
• Strong background in Python software development for computational chemistry and reaction analysis, including implementing open-source packages in HPC environments.
• Ability to collaborate effectively within diverse, interdisciplinary teams.
• A strong publication record demonstrating interdisciplinary collaboration and adaptability to new technologies in catalysis research.

Nice to have

• 3+ years of 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.

Skills & tools

• Python
• Quantum chemistry
• Machine learning potentials
• Reaction-path analysis
• Kinetics
• HPC

Practical notes

• This is a fully remote position.
• Compensation includes a competitive base salary, performance-based incentives, and equity participation.
• Benefits package includes medical, dental, and vision coverage, retirement savings with company matching, paid parental leave, and inclusive family-building benefits.
• Flexible paid time off and company-wide seasonal breaks are offered.
• Opportunities for continuous learning and growth through on-the-job development and internal programs.
• SandboxAQ provides reasonable accommodations for individuals with disabilities in the application process.