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National Renewable Energy Laboratory 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 Catalytic Carbon Transformation and Scale-Up (CCTS) Center at the National Renewable Energy Laboratory (NREL) in Golden, CO has an opening for a full time Postdoctoral Researcher in the area of computational catalyst science. The researcher will apply state-of-the-art computational and experimental tools in support of several multi-investigator, interdisciplinary projects focused on the development of heterogeneous catalysts for the production of fuels and chemicals from biomass and waste resources through thermochemical and electrochemical pathways. The initial appointment is for one year, with possible renewal up to three years.

Primary responsibilities include:

  • Define and perform ab intio simulations with minimal oversight using common software packages (e.g., VASP, Gaussian) to elucidate surface-catalyzed reaction mechanisms and understand the structure and function of multi-component catalyst materials

  • Effectively communicate and collaborate with researchers and engineers operating experimental systems to design complementary experiments and develop physically realistic simulations, analyze data, and interpret results

  • Frequently review relevant scientific literature to inform research efforts and share knowledge with team

  • Work with management and senior staff to plan and design projects, determine technical objectives, and interact with and provide regular project reports to government and/or industrial clients

  • Disseminate knowledge through publications in high-impact journals and presentations at conferences, symposia, and review meetings

Required Education and Experience:

  • Doctoral degree in Chemistry, Chemical Engineering, or Materials Science granted within the last three years

  • A strong record of peer-reviewed publications in the scientific literature

  • Experience in and knowledge of ab initio surface science simulations and catalysis

  • Comfortable working in UNIX environments

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

  • Excels at problem-solving and attention to detail


Basic Qualifications

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


Additional Required Qualifications

Preferred Qualifications

Preferred Qualifications:

  • Excellent technical writing, interpersonal, and communication skills

  • Demonstrated expertise in computational chemistry including proficiency in common ab initio codes (e.g., VASP, Gaussian) and HPC environments

  • Fluency in scripting languages (e.g., python, perl)

  • Specific experience in any of electrocatalysis, data science, machine-learning, microkinetic and/or kinetic modeling, and/or development and application of automated approaches for high-throughput ab initio studies

  • Experience collecting and interpreting experimental kinetic and catalyst characterization data for collaborative computational-experimental catalysis studies


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The National Renewable Energy Laboratory (NREL) is a leader in the U.S. Department of Energy’s effort to secure an environmentally and economically sustainable energy future. With locations in Golden and Boulder, Colorado, and a satellite office in Washington, D.C., NREL is the primary laboratory for research, development, and deployment of renewable energy technologies in the United States.

NREL is subject to Department of Energy (DOE) access restrictions. All candidates must be authorized to access the facility per DOE rules and guidance within a reasonable time frame for the specified position in order to be considered for an interview. DOE rules for site access during the interview process are the same regardless of whether the candidate is interviewed on-site, off-site, or via telephone or videoconference. Additionally, DOE contractor employees are prohibited from participating in certain Foreign Government Talent Recruitment Programs (FGTRPs). If a candidate is currently participating in an FGTRP, they will be required to disclose their participation after receiving an offer of employment and may be required to disengage from participation in the FGTRP prior to commencing employment. Any offer of employment is conditional on the ability to obtain work authorization and to be granted access to NREL by the Department of Energy (DOE). We understand that COVID-19 may have caused delays or closures at offices, consulates, and embassies. However, NREL cannot make exceptions to work authorization and access requirements, and exceptions to these requirements are not being made for COVID-19 related delays.

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