Staff Research Scientist, Catalyst Simulation

SandboxAQ

Staff Research Scientist focused on catalyst simulation at SandboxAQ. Leading modeling workflows for industrial catalytic processes and collaborating with validation partners.

Posted 6/3/2026full-timeRemote • 🇺🇸 United StatesLead💰 $163,200 - $306,000 per yearWebsite

Tech Stack

Tools & technologies

Python

About the role

Key responsibilities & impact

Lead the translation of reaction energetics derived from atomistic simulations and machine learning potentials into process-scale predictions.
Own the design and execution of microkinetic and reactor-level modeling workflows for industrially relevant catalytic chemistries.
Connect atomistic simulation outputs to activity, selectivity, and catalyst lifetime predictions.
Partner with industrial validation partners to test and refine models against real-world data.
Mentor junior scientists and shape the technical roadmap for microkinetic capability within SandboxAQ.

Requirements

What you’ll need

PhD in Chemical Engineering, Chemistry, Materials Science, or a related field, with deep specialization in microkinetic modeling, surface reaction engineering, or multi-scale catalysis simulation.
6+ years of post-PhD experience (or equivalent) building and applying microkinetic models in an industrial or applied R&D context, including coupling atomistic energetics to reactor-level predictions.
Strong publication or patent record demonstrating expertise across DFT-derived energetics, microkinetic modeling, and reactor-scale integration.
Proficient in Python and modern scientific software practices in an HPC environment; comfortable working with ML-trained force fields and foundation models as inputs to kinetic workflows.
Demonstrated ability to lead application-driven scientific engagements with external industrial partners and to communicate results to non-specialist audiences.
Must qualify as a U.S. Person (Permanent Resident or Citizen).

Benefits

Comp & perks

Comprehensive health, dental, and vision insurance
401(k) with company match
Generous parental leave
Flexible hybrid work arrangements
Generous PTO
Culture that respects focus time and recovery
Direct exposure to CHIPS Act-funded programs
Mentorship and dedicated learning budgets for continued growth

ATS Keywords

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Applicant Tracking System Keywords

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Hard Skills & Tools

microkinetic modelingsurface reaction engineeringmulti-scale catalysis simulationatomistic simulationsmachine learning potentialsDFT-derived energeticsreactor-scale integrationPythonHPC environmentkinetic workflows

Soft Skills

mentoringcommunicationleadershipcollaborationtechnical roadmap development

Certifications

PhD in Chemical EngineeringPhD in ChemistryPhD in Materials Science