Computational Materials Scientist - PhD

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.

About the role

We are seeking Atomistic & Surface Modeling Experts to contribute domain expertise in first-principles and molecular simulation, focusing on computational materials and catalysis. This is a remote contract position with a commitment of 10–40 hours per week.

Responsibilities

• Contribute domain expertise in first-principles and molecular simulation, focusing 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, catching errors and improving technical accuracy.
• Design and solve challenging problems in atomistic and surface modeling.
• Rate and rank model outputs against defined scientific criteria, providing 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.

Requirements

• 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.

Pay

$84/hour

Schedule

10–40 hours per week