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Research Scientist, Homogeneous Catalyst Simulation

SandboxAQ· AI Simulation
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Remote$168k - $252kFull-timePosted 2mo ago

About the role

Research Scientist on the Computational Catalysis team focusing on design, discovery, and optimization of homogeneous catalysts using state-of-the-art computational tools, data generation, and machine learning.

Responsibilities

  • 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.
  • 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.
  • 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.

Skills

Required:PhD in Chemistry, Chemical Engineering, or Materials ScienceAtomistic simulation methods for homogeneous catalysisIn silico catalyst discovery and optimizationPython software development for computational chemistry

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, inclusive family-building benefits.
  • Fully remote, flexible paid time off, company-wide seasonal breaks, and support for flexible work arrangements.
  • Opportunities for continuous learning and growth through on-the-job development, cross-functional collaboration, and access to internal learning and development programs.
Last updated Aug 12, 2026. Interested? Apply on the company site.

About SandboxAQ

Transforming the World with AI and Advanced Computing

SandboxAQ leverages the compound effects of AI and advanced computing to address some of the biggest challenges impacting society. SandboxAQ technologies include AI simulation, cryptography management for cybersecurity, and AI sensing for global organizations.

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