Postdoctoral Researcher – Computational Synthesis of PGM- Fuel Cell Catalysts

Postdoctoral Researcher – Computational Synthesis of PGM-free Fuel Cell Catalysts

Location: Golden, Colorado
Position Type: Postdoc (Fixed Term)
Hours per Week: 40

The Advance Computing Solutions group in the NLR Computational Science Center seeks a postdoctoral researcher with expertise in machine‑learned interatomic potentials (MLIPs). The candidate will train and assess MLIPs, apply them to study reaction energetics for Fe‑N‑C fuel cell catalyst synthesis, and collaborate with staff scientists to identify synthetic precursors and optimize catalyst performance.

• Fine‑tune foundational MLIP models with domain‑specific data and evaluate their accuracy.
• Collaborate with NLR researchers to use trained MLIPs for studying Fe incorporation into N‑C sites for various synthetic precursors.
• Develop automated workflows in partnership with NLR and collaborating institutions, including AI‑driven automated analysis.
• Process, visualize, and interpret simulation results to provide chemical insight into key reactions.
• Author, present, and support the preparation of technical papers, reports, and conference proceedings on MLIP studies of Fe‑N‑C catalyst synthesis.

Basic Qualifications:

• Recent PhD graduate within the last three years.
• Must meet educational requirements before employment start date.
• Excellent written and verbal communication skills.
• Strong knowledge of chemistry, including molecular dynamics and reaction modeling.
• Experience with MACE‑based foundational models and their fine‑tuning.
• Proficiency in creating Python environments for training MLIPs, performing MLIP‑based molecular dynamics and nudged‑elastic band calculations, and conducting high‑throughput analysis of results.

Preferred Qualifications:

• Knowledge of workflow automation, including the use of AI for automated data analysis.
• Experience running density functional theory (DFT) software packages such as JDFTx for VASP.

Annual Salary Range: $76,600 – $126,400 (based on full‑time 40 hours per week).

Benefits include medical, dental, and vision insurance; short‑term disability insurance; pension benefits; 403(b) Employee Savings Plan with employer match; life and accidental death & disability insurance; personal time off (PTO) and sick leave; and paid holidays. Additional benefits may be available.

Position closing window: up to 30 days from posting date (may be extended).

All qualified applicants will receive consideration for employment without regard to age, color, disability, gender identity, genetic information, marital status, domestic partner status, military or veteran status, national origin, race, religion, creed, sex (including pregnancy, childbirth, breastfeeding), sexual orientation, or any other protected status under federal, state, or local laws.

Employees must obtain the required DOE security clearance and a federal Personal Identity Verification (PIV) card. NLR maintains a drug‑free workplace in accordance with federal law.