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NREL Postdoctoral Researcher – Computational Catalysis in Golden, Colorado

Posting Title

Postdoctoral Researcher – Computational Catalysis



CO - Golden


Position Type

Postdoc (Fixed Term)


Hours Per Week



Job Description

The National Renewable Energy Laboratory (NREL), located at the foothills of the Rocky Mountains in Golden, Colorado, is the nation's only dedicated laboratory for research, development, and deployment of renewable energy and energy efficiency technologies. The National Bioenergy Center at NREL has an opening for a Postdoctoral Researcher in the area of computational catalyst science. The researcher will apply state-of-the-art computational chemistry tools in support of several multi-investigator, interdisciplinary projects focused on the development of heterogeneous catalysts for the production of chemicals and fuels from biomass and waste resources via thermochemical and electrochemical pathways. Additionally, the researcher will support the ChemCatBio DataHub project in the development of a Computational Catalyst Property Database with contributions to include data curation, design of the database in collaboration with the web application development team, and development and application of tools for analysis and visualization of database data.

Job activities will include defining and performing ab initio simulations with minimal oversight using standard software packages (e.g., VASP) to elucidate surface-catalyzed reaction mechanisms and understand the structure and function of multi-component catalyst materials. The candidate will conduct in-depth literature reviews, provide frequent research team updates, present work at conferences, prepare regular project reports to government clients, and publish in high-impact journals. The initial appointment is for one year, with possible renewal for up to three years.

Basic Qualifications:

A recent Ph.D. (less than 3 years) in Chemical Engineering, Chemistry, Materials Science, Physics, or a closely related field. Research experience with ab initio simulations and heterogeneous catalysis. Minimum of a 3.5 cumulative grade point average.


Basic Qualifications

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


Additional Qualifications

Track record of high-impact scientific publications; ability to execute research projects with minimal oversight; demonstrate a broad understanding of heterogeneous catalysis and computational chemistry.

  • Excellent technical writing, interpersonal, and communication skills;

  • Demonstrated ability to apply scientific knowledge to computational simulations and data analysis;

  • Excellent troubleshooting and problem-solving skills;

  • Attention to detail;

  • Dedication to a safe and clean work environment;

  • Ability to work independently and in multi-disciplinary teams to deliver high-quality results within aggressive timelines.

Preferred Qualifications

Expertise in computational chemistry including proficiency in common ab initio codes (e.g., VASP); proficiency in shell scripting and/or Python programming; experience in any of electrocatalysis, microkinetics, machine-learning, and/or development of automated approaches for high-throughput ab initio studies; experience collecting and interpreting experimental kinetic and catalyst characterization data for integrated computational-experimental studies and/or extensive experience working in close collaboration with experimental teams


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