Research Scientist, Catalyst Simulation

SandboxAQ

1d • $112,000 - $210,000 • Remote

About The Position

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 flexible role, you will be responsible for supporting one or more of the following core focus areas: Developing large-scale DFT datasets and machine learning potentials for heterogeneous catalysis. Supporting the design and implementation of computational workflows simulating the reactivity and dynamics of catalytic materials at atomic, mesoscale, and continuum scales. Supporting heterogeneous catalyst discovery and optimization projects with our industrial partners in the chemical and energy sectors.

Requirements

• PhD in Chemical Engineering, Materials Science, Chemistry, or an equivalent/related discipline, or equivalent practical experience.
• Experience developing and utilizing modern atomistic simulation methods, including machine-learned force fields and microkinetic models for heterogeneous catalysis.
• Experience performing in silico catalyst discovery and/or optimization projects.
• Strong background in software development with Python, particularly for computational materials 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.
• Because this position supports specific U.S. Government contractual requirements, we can only consider US Persons (Permanent Residents or Citizens) at this time

Nice To Haves

• 3+ years of proven industrial R&D experience supporting experimental groups with atomistic simulations and microkinetic modeling for catalyst discovery applications.
• Hands-on experience or familiarity with experimental methods for heterogeneous catalysis research (e.g., synthesis, testing, and characterization).
• 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.

Responsibilities

• Develop large-scale datasets and machine-learned force fields or potentials for materials discovery.
• Deploy and support the design and implementation of computational workflows simulating the reactivity and dynamics of catalytic materials across atomic, mesoscale, and continuum scales.
• Collaborate with platform, machine learning, and software engineering teams to continuously improve the efficiency and performance of discovery workflows.
• Support client engagements focused on the research, development, discovery, and optimization of novel heterogeneous catalyst materials.
• Support business functions with technical diligence and proposal development for pre-sales customer engagements.
• 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.

Benefits

• 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
• Opportunities for continuous learning and growth through on-the-job development, cross-functional collaboration, and access to internal learning and development programs.

What This Job Offers

• Job Type: Full-time
• Career Level: Senior
• Education Level: Ph.D. or professional degree