Surface Modeling Expert - Fully Remote

Atomistic & Surface Modeling Experts (Computational Materials & Catalysis)

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

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