[Hiring] Surface Modeling Expert @Mercor

Role Description

Mercor connects elite creative and technical talent with leading AI research labs. The position is for Atomistic & Surface Modeling Experts (Computational Materials & Catalysis) on a contract basis, with compensation of $84/hour, remote location, and a commitment of 10–40 hours/week.

• 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, including simulation setups, methods, and results.
• Deliver reliable, high-quality work within defined timelines.

Qualifications

• 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.

Company Description

For details about the interview process and platform information, please check: Interview Process .

For any help or support, reach out to: [email protected] .

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