Research Scientist, Battery Materials Simulation

SandboxAQ

Research Scientist in Materials Simulation at SandboxAQ applying DFT and MD techniques. Focused on optimizing next-generation battery materials and collaborating with multi-disciplinary teams.

Posted 6/26/2026full-timeRemote • 🇺🇸 United StatesMid-LevelSenior💰 $112,000 - $210,000 per yearWebsite

About the role

Key responsibilities & impact

Conduct advanced simulations using DFT and MD for solid-state materials, with a focus on predicting properties for solid-state electrolytes and interfacial degradation reactions.
Employ data-driven approaches to analyze large datasets derived from computational simulations and experiments to uncover new insights into materials behavior.
Conduct high-fidelity data generation campaigns and develop ML force fields for solid-state materials.
Guide and scope projects with clear deliverables alongside agile teams.
Collaborate closely with multi-disciplinary teams to independently prototype and scale cutting-edge, impactful materials design solutions.
Generate and evaluate hypotheses to assist design decisions and influence project direction by developing and deploying computational methods and workflows.
Effectively present and communicate research findings through scientific talks, blog posts, client-oriented presentations, and peer-reviewed publications.

Requirements

What you’ll need

Ph.D. in Materials Science, Chemical Engineering, Chemistry, Computer Science, or a related field is preferred.
3+ years of hands-on experience in modeling complex solid-state battery materials, such as cathodes, anodes, solid-state electrolytes, and/or interfacial reactions at non-equilibrium states is highly desirable.
Proficiency in common DFT and MD simulation software (e.g., VASP, Quantum ESPRESSO, LAMMPS, ASE).
Experience with developing or using AI models for chemistry and material discovery using popular deep learning frameworks on CPUs and GPUs.
Proven ability to benchmark and compare domain specific AI models for materials discovery.

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;
Dedicated learning budgets to support continued growth.

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

DFTMDdata-driven approachesML force fieldsmodeling complex solid-state battery materialsbenchmarking AI modelshypothesis generationcomputational methodsworkflow development

Soft Skills

project scopingcollaborationcommunicationpresentation skillsindependent prototyping

Certifications

Ph.D. in Materials SciencePh.D. in Chemical EngineeringPh.D. in ChemistryPh.D. in Computer Science