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

About the role

The Advance Computing Solutions group in the NLR Computational Science Center seeks a postdoctoral researcher specializing in computational synthesis, with a focus on machine-learned interatomic potentials (MLIPs).

Responsibilities

• Fine-tuning of foundational model MLIPs with domain-specific data and assessment of their accuracy
• Collaboration with NLR researchers to use the trained MLIPs to study the chemistry of Fe incorporation into N-C sites for different synthetic precursors
• Developing automated workflows in conjunction with NLR and collaborating institutions, including automated analysis using AI
• Processing and visualizing results from simulations to 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 MLIP studies of the synthesis of Fe-N-C fuel cell catalysts

Requirements

• Must be a recent PhD graduate within the last three years
• 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 with creating Python environments for training MLIPs, performing MLIP-based molecular dynamics, and nudged-elastic band calculations, and performing analysis of results with high throughput

Qualifications

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

Benefits

• 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
• Performance-, merit-, and achievement-based awards