Research Scientist (Computational Catalysis)

TL;DR

Research Scientist (Computational Catalysis): Developing and implementing computational workflows to study reaction mechanisms, catalyst speciation, and selectivity using quantum chemistry and ML with an accent on in silico catalyst discovery. Focus on building large-scale quantum chemistry datasets and designing molecular catalytic systems for industrial partners in the chemical and pharmaceutical sectors.

Location: Remote (United States)

Salary: $134,400 – $252,000

Company

SandboxAQ is a high-growth company delivering AI solutions through Large Quantitative Models (LQMs) to address global challenges in life sciences, financial services, and cybersecurity.

What you will do

• Design and implement computational workflows to investigate catalytic cycles, reaction steps, and structure-selectivity relationships.
• Lead client engagements focused on the discovery and optimization of novel homogeneous catalysts and ligands.
• Develop large-scale quantum chemistry datasets and machine learning models for reaction discovery.
• Collaborate with ML and software engineering teams to improve the efficiency of discovery workflows.
• Deliver high-impact reports and publications to communicate findings to academic and industry partners.
• Mentor junior scientists and interns in catalysis and computational methods.

Requirements

• PhD in Chemistry, Chemical Engineering, Materials Science or equivalent practical experience.
• Experience with atomistic simulation methods, quantum chemistry, ML potentials, and reaction-path analysis.
• Proven track record in in silico catalyst discovery and mechanism elucidation.
• Strong Python development skills for computational chemistry and experience with HPC environments.
• 3+ years of industrial R&D experience supporting experimental groups.
• Ability to collaborate effectively within diverse, interdisciplinary teams.

Nice to have

• Familiarity with experimental methods (organometallic synthesis, spectroscopy, reaction screening).
• Experience developing software in an industrial setting using Agile methodologies.

Culture & Benefits

• Fully remote work environment with flexible paid time off and company-wide seasonal breaks.
• Comprehensive medical, dental, and vision coverage with generous employer contributions.
• Retirement savings with company matching and inclusive family-building benefits.
• Competitive base salary, performance-based bonuses, and equity participation.
• Opportunities for continuous learning and cross-functional professional growth.