We are looking for Atomistic & Surface Modeling Experts (Computational Materials & Catalysis) candidates for a project delivered through Mercor.
What you'll do
- Contribute domain expertise across first-principles and molecular simulation — 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, expert-level problems in atomistic and surface modeling.
- Rate and rank model outputs against defined scientific criteria, with clear written reasoning.
- Structure technical knowledge — simulation setups, methods, and results — into well-organized, model-ready data.
- Deliver reliable, high-quality work within defined timelines.
What you need
- 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).
Nice to have
- Several years of research experience beyond the PhD.
Who you work with
Project and contracting process: Mercor. Applications continue on the provider's website.