Post Doctoral Researcher – Agentic AI-Driven Computational Synthesis of PGM- Fuel Cell Catalysts

Posting Title Post Doctoral Researcher – Agentic AI-Driven Computational Synthesis of PGM-free Fuel Cell Catalysts .

Location CO - Golden .

Position Type Postdoc (Fixed Term) .

Hours Per Week 40 .

Working at NLR

NLR is located at the foothills of the Rocky Mountains in Golden, Colorado is the nation's primary laboratory for energy systems research and development. Join the National Laboratory of the Rockies (NLR), where world-class scientists, engineers, and experts are accelerating energy innovation through breakthrough research and systems integration. From our mission to our collaborative culture, NLR stands out in the research community for its commitment to an affordable and secure energy future.

Spanning foundational science to applied systems engineering and analysis, we focus on solving complex challenges to deliver advanced, secure, reliable, and cost-effective energy solutions. Our work helps strengthen U.S. industries, support job creation, and promote national economic growth. At NLR, you'll find a mission-driven environment supported by state-of-the-art facilities, multidisciplinary research teams, and strong collaborations with industry, academia, and other national laboratories.

We offer robust professional development opportunities, and a competitive benefits package designed to support your career and well-being.

The Advance Computing Solutions group in the NLR Computational Science Center has an opening for a postdoctoral researcher in computational synthesis, with a particular emphasis on development and utilization of an agentic AI framework that automates the exploration of relevant reaction energetics using machine-learned interatomic potentials (MLIPs). The researcher will work with an interdisciplinary team to develop agentic AI that automates the training of MLIPs of desirable accuracy and uses the trained MLIPs to discern the effect of varying different reaction conditions on the final synthesized Fe-N-C fuel cel catalyst.

We are looking for a dynamic, motivated researcher with a strong technical background and an interest in the mission of NLR. The successful candidate will collaborate with NLR staff and researchers to develop agentic AI for the optimization of Fe-N-C catalyst synthesis.

• Development of agentic AI framework that automates the training of MLIPs and the exploration of the combinatorial space of reactions relevant to Fe-N-C catalyst synthesis and their energetics
• Collaboration with NLR researchers to use the developed AI to study the chemistry of graphitization and Fe incorporation into the N-C matrix for different synthetic precursors, e.g. iron salts and zeolitic imidazolate framework (ZIF) linkers.
• Development of AI that processes, analyzes, and visualizes results from simulations provide chemical insight and intuition into important chemical reactions.
• Authoring, presenting and assisting in the preparation of technical papers, reports and conference proceedings on topics related to AI-automated MLIP studies of the synthesis of Fe-N-C fuel cell catalysts.

• Must be a recent PhD graduate within the last three years.
• Must meet educational requirements prior to employment start date.
• Additional
  
  Required Qualifications:
  
  Excellent written and verbal communication skills.
• Excellent knowledge of AI automation, especially the creation and use of skills files and deterministic frameworks such as Lang Chain.
• Experience with chemistry and materials science, especially with incorporation of ML/AI into the workflow.
• Experience with creating python environments for AI/ML tasks and workflows.
• Interest in building materials science and chemistry software packages, e.g. LAMMPS, Q-chem, Gaussian, including using AI tools in…