Senior Atomistic Modeling Scientist (Remote, PhD)

Mercor; New York (NY); Remote; USD 100,000 - 170,000; Full time

Job summary

Mercor seeks computational scientists specializing in atomistic and surface modeling to support a frontier AI research lab building models for materials science and the physical sciences.

This is hands-on, expert-level work: you'll apply deep, specialized knowledge to generate, structure, and evaluate the scientific data these models learn from — and your input will directly shape how advanced models reason about materials, surfaces, and chemical processes.

Qualifications

• Hands-on experience with atomistic modeling using first-principles or molecular methods (DFT, ab initio MD, 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.

Responsibilities

• Contribute domain expertise across first-principles and molecular simulation 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.

Skills

Atomistic modeling

First-principles methods

Surface modeling

Molecular dynamics

NEB techniques

VASP

Clear written English

Education

PhD in materials science, chemistry, physics, chemical engineering, or related field

Tools

VASP

Quantum ESPRESSO

CP2K

GPAW

LAMMPS

ASE

pymatgen

Job description

Mercor seeks computational scientists specializing in atomistic and surface modeling to support a frontier AI research lab building models for materials science and the physical sciences.

This is hands-on, expert-level work: you'll apply deep, specialized knowledge to generate, structure, and evaluate the scientific data these models learn from — and your input will directly shape how advanced models reason about materials, surfaces, and chemical processes.