Post Doctoral Researcher – Agentic AI-Driven Computational Synthesis of PGM-free Fuel Cell Catalysts

Location: Golden, CO, Remote Site

Time Type: Full time

Job Description

Posting Title

Post Doctoral Researcher – Agentic AI-Driven Computational Synthesis of PGM-free Fuel Cell Catalysts

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Location

CO - Golden

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Position Type

Postdoc (Fixed Term)

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Hours Per Week

40

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Working at NLR

NLR is located at the foothills of the Rocky Mountains in Golden, Colorado is the nations primary laboratory for energy systems research and development.

Join the National Laboratory of the Rockies (NLR), where world-class scientists, engineers, and experts are accelerating energy innovation through breakthrough research and systems integration. From our mission to our collaborative culture, NLR stands out in the research community for its commitment to an affordable and secure energy future. Spanning foundational science to applied systems engineering and analysis, we focus on solving complex challenges to deliver advanced, secure, reliable, and cost-effective energy solutions. Our work helps strengthen U.S. industries, support job creation, and promote national economic growth.

At NLR, youll find a mission-driven environment supported by state-of-the-art facilities, multidisciplinary research teams, and strong collaborations with industry, academia, and other national laboratories. We offer robust professional development opportunities, and a competitive benefits package designed to support your career and well-being.

Job Description

The Advance Computing Solutions group in the NLR Computational Science Center has an opening for a postdoctoral researcher in computational synthesis, with a particular emphasis on development and utilization of an agentic AI framework that automates the exploration of relevant reaction energetics using machine-learned interatomic potentials (MLIPs). The researcher will work with an interdisciplinary team to develop agentic AI that automates the training of MLIPs of desirable accuracy and uses the trained MLIPs to discern the effect of varying different reaction conditions on the final synthesized Fe-N-C fuel cel catalyst.

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 develop agentic AI for the optimization of Fe-N-C catalyst synthesis.

Responsibilities include:

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

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Basic Qualifications

Must be a recent PhD graduate within the last three years.

* Must meet educational requirements prior to employment start date.

Additional Required Qualifications

• Excellent written and verbal communication skills.
• Excellent knowledge of AI automation, especially the creation and use of skills files and deterministic frameworks such as LangChain.
• Experience with chemistry and materials science, especially with incorporation of ML/AI into the workflow.
• Experience with creating python environments for AI/ML tasks and workflows
• Interest in building materials science and chemistry software packages, e.g. LAMMPS, Q-chem, Gaussian, including using AI tools in the building process

Preferred Qualifications

AI workflow automation of MLIP calculations for exploration of the chemical space relevant to Fe-N-C catalyst synthesis.

 

Experienced running density functional theory (DFT) software packages such as JDFTx or VASP. 

 

Experience with the MACE-based machine-learned interatomic potentials, especially foundational models

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Job Application Submission Window

The anticipated closing window for application submission is up to 30 days and may be extended as needed.

Annual Salary Range (based on full-time 40 hours per week)

Job Profile: Postdoctoral Researcher / Annual Salary Range: $76,600 - $126,400

NLR takes into consideration a candidate’s education, training, and experience, expected quality and quantity of work, required travel (if any), external market and internal value, including seniority and merit systems, and internal pay alignment when determining the salary level for potential new employees. In compliance with the Colorado Equal Pay for Equal Work Act, a potential new employee’s salary history will not be used in compensation decisions.

Benefits Summary

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 and dismemberment (AD&D) insurance; personal time off (PTO) and sick leave; and paid holidays. NLR employees may be eligible for, but are not guaranteed, performance-, merit-, and achievement- based awards that include a monetary component. Some positions may be eligible for relocation expense reimbursement.

* Based on eligibility rules

Badging Requirement

NLR is subject to Department of Energy (DOE) access restrictions. All employees must also be able to obtain and maintain a federal Personal Identity Verification (PIV) card as required by Homeland Security Presidential Directive 12 (HSPD-12), which includes a favorable background investigation.

Drug Free Workplace

NLR is committed to maintaining a drug-free workplace in accordance with the federal Drug-Free Workplace Act and complies with federal laws prohibiting the possession and use of illegal drugs. Under federal law, marijuana remains an illegal drug.

If you are offered employment at NLR, you must pass a pre-employment drug test prior to commencing employment. Unless prohibited by state or local law, the pre-employment drug test will include marijuana. If you test positive on the pre-employment drug test, your offer of employment may be withdrawn.

Submission Guidelines

Please note that in order to be considered an applicant for any position at NLR you must submit an application form for each position for which you believe you are qualified. Applications are not kept on file for future positions. Please include a cover letter and resume with each position application.

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Equal Opportunity Employer

All qualified applicants will receive consideration for employment without regard basis of age (40 and over), 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.

Reasonable Accommodations

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