PostDoctoral Researcher - Computational Chemistry



Posting Title

Postdoctoral Researcher - Computational Chemistry



CO - Golden


Position Type

Postdoc (Fixed Term)


Hours Per Week



Job Summary

The National Renewable Energy Laboratory (NREL) is a leader in the U.S. Department of Energy’s effort to secure an energy future that is both environmentally and economically sustainable. With locations in Golden, Boulder and Washington D.C., NREL is the primary laboratory for research, development and deployment of renewable energy technologies in the United States. The NREL mission is to develop renewable energy and energy efficient technologies and practices, advance related science and engineering, and transfer knowledge and innovation to address the nation’s energy and environmental goals.

Applicants are invited to apply for a postdoctoral position in the Biosciences Center to solve catalytic process questions, predict new catalytic approaches, and discover mechanisms including those of enzymatic redox reactions using quantum-mechanical approaches. The research focuses on understanding catalyst performance (activity, selectivity, lifetime) and providing guidance for experimental catalyst development in both enzymatic, homogeneous, and heterogeneous catalytic systems. The project is funded by the BioEnergy Technology Office of the Department of Energy to work closely with experimental efforts to produce affordable fuels, materials, and products from renewable biological sources.

Job responsibilities:

  • Determine reaction mechanisms using quantum approaches. Relevant reactions may include those catalyzed by biological (i.e. enzymes) and non-biological catalysts and could include the upgrading of biomass degradation products, and the formation and degradation of biomass-derived materials.
  • Study the mechanisms of redox reactions and electron movement in systems such as nitrogenases, hydrogenases, and metal sulfur cluster enzymes.
  • Propose new directions for experimental efforts through mechanistic, thermodynamic, and dynamic discoveries.
  • Test hypotheses generated by experimental findings and reduce parameter space for experiments through computational screening.
  • Collaborate with modeling and experimental collaborators at NREL and other institutions to discuss and analyze project results and propose new directions.
  • Effectively communicate and interact with scientists and engineers to define the requirements of the simulations and models. Obtain necessary input data for simulations and provide meaningful interpretation and analysis of modeling results to guide experiments, operations, and engineering designs.
  • Disseminate knowledge through publications in technical journals and presentations at conferences, symposia, and review meetings. Provide reports on technical work and input to technical publications and presentations.
  • 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.

The successful candidate will have the following skills and experience:

  • Strong QM computational skills and experience including mechanistic techniques and QM/MM
  • Strong background in organic chemistry, which may include enzyme mechanisms or homogeneous condensed-phase catalysis.
  • Fluency in at least one scientific programming stack (Python/R/MATLAB, C++, Fortran), including techniques for data manipulation and statistical sampling.
  • Experienced with UNIX and HPC environments; experience with git workflows preferred.
  • Well-versed in quantum chemistry and related software, e.g. Gaussian, QChem, NWChem, or equivalent are preferred.
  • Demonstrated experience in performing simulations studies that inform and collaborate with experimental projects.
  • Ability to work independently and in teams to deliver high-quality results within aggressive timelines.
  • Excellent technical writing, interpersonal, and communication skills.
  • Troubleshooting and problem-solving skills.
  • Recent (within past three years) PhD in Chemistry, Chemical Engineering, Mechanical Engineering, Computer Science or related field with a focus on computational modeling.
  • Dedication to a safe and clean work environment.


Required Education, Experience, and Skills

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


Preferred Qualifications


Submission Guidelines

Please note that in order to be considered an applicant for any position at NREL 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.


EEO Policy

NREL is dedicated to the principles of equal employment opportunity. NREL promotes a work environment that does not discriminate against workers or job applicants and prohibits unlawful discrimination on the basis of race, color, religion, sex, national origin, disability, age, marital status, ancestry, actual or perceived sexual orientation, or veteran status, including special disabled veterans.

NREL validates right to work using E-Verify. NREL will provide the Social Security Administration (SSA) and, if necessary, the Department of Homeland Security (DHS), with information from each new employee’s Form I-9 to confirm work authorization. For additional information, click here.

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