Los Alamos National Laboratory
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Postdoctoral Researcher in Agentic AI-Driven Computational Synthesis of PGM-Free Fuel Cell Catalysts National Laboratory of the Rockies in United States
Degree Level
Postdoc
Field of study
Computer Science
Funding
Full-time postdoctoral position, 40 hours per week, with an annual salary range of $76,600–$126,400. Benefits include medical, dental, and vision insurance; short-term disability insurance; pension benefits; a 403(b) employee savings plan with employer match; life and AD&D insurance; paid time off and sick leave; paid holidays; and potentially performance-, merit-, or achievement-based awards and relocation reimbursement, subject to eligibility.
Country
United States
University
Los Alamos National Laboratory
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About this position
The National Laboratory of the Rockies (NLR) is seeking a full-time Postdoctoral Researcher in agentic AI-driven computational synthesis of platinum-group-metal-free (PGM-free) fuel-cell catalysts. The position is based in Golden, Colorado, within the Advanced Computing Solutions group of the NLR Computational Science Center.
The researcher will develop and use an agentic AI framework to automate the training of machine-learned interatomic potentials (MLIPs) and explore reaction energetics relevant to Fe-N-C fuel-cell catalyst synthesis. The project will investigate how reaction conditions affect the synthesis of Fe-N-C catalysts, including the chemistry of graphitization and iron incorporation into nitrogen-carbon matrices using precursors such as iron salts and zeolitic imidazolate framework linkers.
Responsibilities include building AI automation workflows, exploring combinatorial reaction spaces, processing and visualizing simulation results, and extracting chemical insight from computational studies. The successful candidate will collaborate with interdisciplinary NLR researchers and contribute to technical papers, reports, and conference proceedings.
Applicants must have received a PhD within the last three years and demonstrate expertise in AI automation, LangChain or similar deterministic frameworks, Python environments, chemistry and materials science, and ML/AI-enabled research workflows. Preferred experience includes DFT software such as JDFTx or VASP and MACE-based MLIPs. The position offers an annual salary of $76,600–$126,400 plus a comprehensive benefits package. Applications require a completed online form, cover letter, and resume; the anticipated submission window is up to 30 days and may be extended.
Funding details
Full-time postdoctoral position, 40 hours per week, with an annual salary range of $76,600–$126,400. Benefits include medical, dental, and vision insurance; short-term disability insurance; pension benefits; a 403(b) employee savings plan with employer match; life and AD&D insurance; paid time off and sick leave; paid holidays; and potentially performance-, merit-, or achievement-based awards and relocation reimbursement, subject to eligibility.
What's required
Applicants must be recent PhD graduates within the last three years and meet educational requirements before employment begins. Required qualifications include excellent written and verbal communication skills; strong knowledge of AI automation, particularly skills files and deterministic frameworks such as LangChain; experience with chemistry and materials science and incorporating ML/AI into workflows; experience creating Python environments for AI/ML tasks and workflows; and interest in building materials-science and chemistry software packages such as LAMMPS, Q-Chem, and Gaussian, including using AI tools in the development process. Preferred qualifications include AI workflow automation of MLIP calculations for Fe-N-C catalyst synthesis, experience running DFT software such as JDFTx or VASP, and experience with MACE-based machine-learned interatomic potentials, especially foundational models. Candidates must be able to obtain and maintain DOE-required facility access and a federal PIV card, pass a favorable background investigation, satisfy work-authorization and DOE access requirements, and pass a pre-employment drug test if offered employment. Applications should include a cover letter and resume.
How to apply
Apply through the Workday application portal using the direct job link. Submit a completed application form, cover letter, and resume for this position; applications are not retained for future openings.
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Prepare your application
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ApplyKite TwinLearns as you applyMake your next move.
Prepare your application
Review drafts and confirm requirements with the university.