Computational Materials Scientist - PhD

About The Job Mercor connects elite creative and technical talent with leading AI research labs. Headquartered in San Francisco, our investors include Benchmark , General Catalyst , Peter Thiel , Adam D'Angelo , Larry Summers , and Jack Dorsey .

Position: Atomistic & Surface Modeling Experts (Computational Materials & Catalysis)

Type: Contract Compensation: $84/hour Location: Remote Commitment: 10–40 hours/week Role Responsibilities

• Contribute domain expertise in first-principles and molecular simulation. Focus on electronic structure, surface and interface modeling, adsorption, and reaction energetics to build high-quality training and evaluation data.
• Review and evaluate AI-generated scientific reasoning. Catch errors and improve technical accuracy.
• Design and solve challenging problems in atomistic and surface modeling.
• Rate and rank model outputs against defined scientific criteria. Provide clear written reasoning.
• Structure technical knowledge into well-organized, model-ready data. Include simulation setups, methods, and results.
• Deliver reliable, high-quality work within defined timelines.

Qualifications Must-Have

• Hands-on experience with atomistic modeling using first-principles or molecular methods (DFT, ab initio molecular dynamics, classical MD, or Monte Carlo).
• Experience modeling surfaces, interfaces, and adsorption or reaction phenomena (slab models, surface reconstructions, transition states, NEB, microkinetics).
• Experience modeling semiconductor-relevant materials or a background in computational (heterogeneous) catalysis.
• Proficiency with standard tooling (e.g., VASP, Quantum ESPRESSO, CP2K, GPAW, LAMMPS, ASE, pymatgen).
• A PhD in materials science, chemistry, physics, chemical engineering, or a related field, ideally with several years of research experience beyond the PhD.
• Clear written English and the ability to explain technical reasoning concisely.

Application Process (Takes 20–30 mins to complete)

• Upload resume
• AI interview based on your resume
• Submit form

Resources & Support

• For details about the interview process and platform information, please check: https://talent.docs.mercor.com/welcome
• For any help or support, reach out to: [email protected]

PS: Our team reviews applications daily. Please complete your AI interview and application steps to be considered for this opportunity.