Postdoc: Agentic AI for Fe-N-C Catalyst Synthesis

National Laboratory of the Rockies; Golden (CO); On-site; USD 77,000 - 126,000; Full time

Job summary

National Laboratory of the Rockies is seeking a Post Doctoral Researcher to advance agentic AI-driven computational synthesis for Fe‑N‑C fuel cell catalysts. The role focuses on developing AI that automates training of MLIPs and explores reaction energetics to optimize catalyst synthesis.

You will collaborate with an interdisciplinary team, analyze results, and contribute to technical papers. A recent PhD in a related field is required for this fixed-term postdoc position in Golden, CO.

Qualifications

• Must be a recent PhD graduate within the last three years.
• PhD in a relevant field required before employment start date.

Responsibilities

• Develop agentic AI framework to automate MLIP training and reaction exploration for Fe‑N‑C catalyst synthesis.
• Collaborate with NLR researchers to study graphitization and Fe incorporation in N‑C matrices.
• Develop AI to analyze and visualize simulation results and provide chemical insights.
• Contribute to writing and presenting technical papers on AI-automated MLIP studies for Fe‑N‑C catalysts.

Skills

Excellent written and verbal comm.

AI automation experience

Chemistry and materials science ML/AI

Python environments for AI/ML tasks

LangChain familiarity

Education

PhD in a relevant field (within last 3 years)

Tools

LAMMPS

Q-Chem

Gaussian

JDFTx

VASP

Job description

National Laboratory of the Rockies is seeking a Post Doctoral Researcher to advance agentic AI-driven computational synthesis for Fe‑N‑C fuel cell catalysts. The role focuses on developing AI that automates training of MLIPs and explores reaction energetics to optimize catalyst synthesis.

You will collaborate with an interdisciplinary team, analyze results, and contribute to technical papers. A recent PhD in a related field is required for this fixed-term postdoc position in Golden, CO.