Postdoctoral Researcher – Computational Synthesis of PGM- Fuel Cell Catalysts

Posting Title

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

CO - Golden

Postdoc (Fixed Term)

40

The Advance Computing Solutions group in the NLR Computational Science Center has an opening for a postdoctoral researcher in computational synthesis, focused on machine‑learned interatomic potentials (MLIPs). The researcher will train MLIPs, assess their accuracy, and apply them to study the reaction energetics for the synthesis of Fe‑N‑C fuel cell catalysts using automated workflows. In conjunction with a team of staff scientists, different synthetic precursors will be identified for subsequent synthesis.

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 train and deploy MLIPs for the optimization of Fe‑N‑C catalyst synthesis.

• Fine‑tune foundational model MLIPs with domain‑specific data and assess their accuracy.
• Collaborate with NLR researchers to use the trained MLIPs to study the chemistry of Fe incorporation into N‑C sites for different synthetic precursors.
• Develop automated workflows in conjunction with NLR and collaborating institutions, including automated analysis using AI.
• Process and visualize results from simulations to provide chemical insight and intuition into important chemical reactions.
• Author, present and assist in the preparation of technical papers, reports and conference proceedings on topics related to 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.

• Excellent written and verbal communication skills.
• Excellent knowledge of chemistry, including molecular dynamics and reaction modeling.
• Experience with the MACE‑based foundational models and their fine‑tuning.
• Experience creating Python environments for training MLIPs, performing MLIP‑based molecular dynamics and nudged‑elastic band calculations, and performing high‑throughput analysis of results.

• Knowledge of workflow automation, including the use of AI for automated analysis of data.
• 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)

• Medical, dental, and vision insurance.
• Short‑term disability insurance.
• Pension benefits.
• 403(b) Employee Savings Plan with employer match.
• Life and accidental death and dismemberment (AD&D) insurance.
• Personal time off (PTO) and sick leave.
• Paid holidays.
• Eligible for performance‑based awards, including monetary component.
• Possible relocation expense reimbursement.

All employees must obtain and maintain a federal Personal Identity Verification (PIV) card as required by HSPD‑12, which includes a favorable background investigation.

NLR is committed to maintaining a drug‑free workplace in accordance with the federal Drug‑Free Workplace Act. All employees must pass a pre‑employment drug test; test results may cause offer withdrawal.

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/ancestry, race, religion, creed, sex (including pregnancy, childbirth, breastfeeding), sexual orientation, and any other applicable status protected by federal, state, or local laws.