Postdoc: AI-Driven Fe-N-C Catalyst Synthesis

National Laboratory of the Rockies; Golden (CO); Sur place; USD 77 000 - 126 000; Plein temps

Résumé du poste

National Laboratory of the Rockies in Golden, CO seeks a Postdoctoral Researcher to develop agentic AI-driven computational synthesis for Fe-N-C fuel cell catalysts. You will build AI that automates MLIP training and explores reaction energetics under different precursors and conditions.

You will collaborate with interdisciplinary teams, document results, and help prepare technical papers and conference presentations.

Qualifications

• Must be a recent PhD graduate within the last three years.
• Must meet educational requirements prior to employment start date.

Responsabilités

• Development of agentic AI framework that automates the training of MLIPs and 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.

Connaissances

Agentic AI

AI automation

Python environments

MLIPs

DFT workflows

Formation

PhD in a relevant field

Outils

LAMMPS

Q-chem

Gaussian

LangChain

Description du poste

National Laboratory of the Rockies in Golden, CO seeks a Postdoctoral Researcher to develop agentic AI-driven computational synthesis for Fe-N-C fuel cell catalysts. You will build AI that automates MLIP training and explores reaction energetics under different precursors and conditions.

You will collaborate with interdisciplinary teams, document results, and help prepare technical papers and conference presentations.