{"schemaVersion":"jobsearcher.job.v1","id":"8ff51637658aa8c8ac8fdda2","url":"https://jobsearcher.com/jobs/8ff51637658aa8c8ac8fdda2","canonicalUrl":"https://jobsearcher.com/jobs/8ff51637658aa8c8ac8fdda2","title":"Computational Materials Scientist - PhD","description":"Mercor is seeking 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.\nKey Responsibilities: 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.\nReview and evaluate AI-generated scientific reasoning, catching errors and improving technical accuracy.\nDesign and solve challenging, expert-level problems in atomistic and surface modeling.\nRate and rank model outputs against defined scientific criteria, with clear written reasoning.\nStructure technical knowledge — simulation setups, methods, and results — into well-organized, model-ready data.\nDeliver reliable, high-quality work within defined timelines.\nYou’re a strong fit if you have: Hands‑on experience with atomistic modeling using first-principles or molecular methods (DFT, ab initio molecular dynamics, classical MD, or Monte Carlo).\nExperience modeling surfaces, interfaces, and adsorption or reaction phenomena (slab models, surface reconstructions, transition states, NEB, microkinetics).\nExperience modeling semiconductor-relevant materials, or a background in computational (heterogeneous) catalysis.\nProficiency with standard tooling (e.g., VASP, Quantum ESPRESSO, CP2K, GPAW, LAMMPS, ASE, pymatgen).\nA PhD in materials science, chemistry, physics, chemical engineering, or a related field, ideally with several years of research experience beyond the PhD.\nClear written English and the ability to explain technical reasoning concisely.\nRole Details: Type: Long-term, ongoing engagement\nEngagement: Up to 40 hours/week (minimum 10)\nWork arrangement: Remote (US-based)\n\n#J-18808-Ljbffr","company":"Obsidian","rawCompany":"obsidian","city":"Millbrae","state":"CA","isRemote":false,"isActive":true,"createdAt":"2026-08-17T03:19:44.817Z","occupations":[{"code":"19-2032.00","title":"Materials Scientists","slug":"materials-scientists"},{"code":"19-2012.00","title":"Physicists","slug":"physicists"},{"code":"19-2099.00","title":"Physical Scientists, All Other","slug":"physical-scientists-all-other"}],"industries":[{"code":"541715","title":"Research and Development in the Physical, Engineering, and Life Sciences (except Nanotechnology and Biotechnology)","slug":"research-and-development-in-the-physical-engineering-and-life-sciences-except-nanotechnology-and-biotechnology"},{"code":"541713","title":"Research and Development in Nanotechnology","slug":"research-and-development-in-nanotechnology"},{"code":"541690","title":"Other Scientific and Technical Consulting Services","slug":"other-scientific-and-technical-consulting-services"}],"jobPosting":{"@context":"https://schema.org","@type":"JobPosting","title":"Computational Materials Scientist - PhD","description":"Mercor is seeking 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.\nKey Responsibilities: 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.\nReview and evaluate AI-generated scientific reasoning, catching errors and improving technical accuracy.\nDesign and solve challenging, expert-level problems in atomistic and surface modeling.\nRate and rank model outputs against defined scientific criteria, with clear written reasoning.\nStructure technical knowledge — simulation setups, methods, and results — into well-organized, model-ready data.\nDeliver reliable, high-quality work within defined timelines.\nYou’re a strong fit if you have: Hands‑on experience with atomistic modeling using first-principles or molecular methods (DFT, ab initio molecular dynamics, classical MD, or Monte Carlo).\nExperience modeling surfaces, interfaces, and adsorption or reaction phenomena (slab models, surface reconstructions, transition states, NEB, microkinetics).\nExperience modeling semiconductor-relevant materials, or a background in computational (heterogeneous) catalysis.\nProficiency with standard tooling (e.g., VASP, Quantum ESPRESSO, CP2K, GPAW, LAMMPS, ASE, pymatgen).\nA PhD in materials science, chemistry, physics, chemical engineering, or a related field, ideally with several years of research experience beyond the PhD.\nClear written English and the ability to explain technical reasoning concisely.\nRole Details: Type: Long-term, ongoing engagement\nEngagement: Up to 40 hours/week (minimum 10)\nWork arrangement: Remote (US-based)\n\n#J-18808-Ljbffr","datePosted":"2026-08-17T03:19:44.817Z","dateModified":"2026-08-17T03:19:44.817Z","hiringOrganization":{"@type":"Organization","name":"Obsidian","sameAs":"https://jobsearcher.com"},"jobLocation":{"@type":"Place","address":{"@type":"PostalAddress","addressLocality":"Millbrae","addressRegion":"CA","addressCountry":"US"}},"identifier":{"@type":"PropertyValue","name":"JobSearcher","value":"8ff51637658aa8c8ac8fdda2"},"url":"https://jobsearcher.com/jobs/8ff51637658aa8c8ac8fdda2"}}