Research Scientist, Catalyst Simulation

SandboxAQ

Research Scientist leveraging proprietary computational tools to solve real-world challenges in catalysis at SandboxAQ. Collaborating with interdisciplinary teams to drive innovations in catalyst discovery and optimization.

Posted 5/30/2026full-timeRemote • 🇺🇸 United StatesMid-LevelSenior💰 $112,000 - $210,000 per yearWebsite

Tech Stack

Tools & technologies

Python

About the role

Key responsibilities & impact

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.
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.

Requirements

What you’ll need

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.

Benefits

Comp & perks

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
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

ATS Keywords

✓ Tailor your resume

Applicant Tracking System Keywords

Tip: use these terms in your resume and cover letter to boost ATS matches.

Hard Skills & Tools

machine learningatomistic simulation methodsmachine-learned force fieldsmicrokinetic modelscomputational materials analysisPythonhigh-performance computing (HPC)catalyst discoverycatalyst optimizationreaction engineering

Soft Skills

collaborationmentoringcommunicationinterdisciplinary teamworkadaptabilitypresentation skillsreport writingresearch best practicesleadershipproblem-solving

Certifications

PhD in Chemical EngineeringPhD in Materials SciencePhD in Chemistry