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Postdoctoral Research Associate - Computational Chemistry

Date: Sep 18, 2022

Location: Oak Ridge, TN, US, 37830

Company: Oak Ridge National Laboratory

Requisition Id 6689 


Oak Ridge National Laboratory is the largest US Department of Energy science and energy laboratory, conducting basic and applied research to deliver transformative solutions to compelling problems in energy and security.


We are seeking a Postdoctoral Research Associate who will support the Materials and Chemistry Group in the Nuclear Nonproliferation Division, National Security Sciences Directorate at Oak Ridge National Laboratory (ORNL).  The postdoctoral research associate will have expertise in solid-state density functional theory (DFT). The M&C Group supports the DOE in its nuclear nonproliferation mission by leveraging cutting-edge scientific resources for the characterization of solid phase materials relevant to the nuclear fuel cycle, including neutron scattering, materials analysis, and leadership-scale high-performance computing. The M&C Group leads cutting-edge computational and experimental research in the fields of actinide chemistry and materials science and leverages extensive knowledge in fuel cycle processes for the betterment of the nuclear nonproliferation mission space.


Major Duties/Responsibilities: 

  • Contribute to ongoing research in solid phase electronic structure calculations, specifically density functional theory (DFT)
  • Develop the use of ab initio and classical molecular dynamics methods for modeling vibrational spectroscopy of nonproliferation-relevant materials
  • Investigate possible avenues of deep learning or other advanced AL/ML methods for nonproliferation-relevant materials chemistry problems


Basic Qualifications:

  • A PhD in physics, chemistry, materials science, or a related field completed within the last 5 years


Preferred Qualifications:

  • Experience in Python or similar coding language
  • Experience in heavy element or lanthanide/actinide systems, particularly calculations of solid state and condensed matter systems
  • Excellent written and oral communication skills
  • Motivated self-starter with the ability to work independently and to participate creatively in collaborative teams across the laboratory 
  • Ability to function well in a fast-paced research environment, set priorities to accomplish multiple tasks within deadlines, and adapt to ever changing needs


Please submit three letters of reference when applying to this position. You can upload these directly to your application or have them sent to with the position title and number referenced in the subject line.


Instructions to upload documents to your candidate profile:

  • Login to your account via
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  • Under the My Documents section, select Add a Document


Applicants cannot have received their Ph.D. more than five years prior to the date of application and must complete all degree requirements before starting their appointment. The appointment length will be for up to 24 months with the potential for extension. Initial appointments and extensions are subject to performance and the availability of funding.


Moving can be overwhelming and expensive. UT-Battelle offers a generous relocation package to ease the transition process. Domestic and international relocation assistance is available for certain positions. If invited to interview, be sure to ask your Recruiter (Talent Acquisition Partner) for details.

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Special Requirements

This position requires the ability to obtain and maintain a clearance from the Department of Energy. As such, this position is a Workplace Substance Abuse (WSAP) testing designated position. WSAP positions require passing a pre-placement drug test and participation in an ongoing random drug testing program.


Visa sponsorship is not available for this position. 




This position will remain open for a minimum of 5 days after which it will close when a qualified candidate is identified and/or hired.

We accept Word (.doc, .docx), Adobe (unsecured .pdf), Rich Text Format (.rtf), and HTML (.htm, .html) up to 5MB in size. Resumes from third party vendors will not be accepted; these resumes will be deleted and the candidates submitted will not be considered for employment.

If you have trouble applying for a position, please email

ORNL is an equal opportunity employer. All qualified applicants, including individuals with disabilities and protected veterans, are encouraged to apply.  UT-Battelle is an E-Verify employer.

Nearest Major Market: Knoxville