View job on Handshake

Requisition Id 8656 


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 focus on developing and applying computational methods and data science approaches to the study of chemical reactivity at complex interfaces relevant to catalysis and reactive separations.


This position resides in the Chemical Separations Group of the Chemical Sciences Division (CSD), Physical Sciences Directorate (PSD) at Oak Ridge National Laboratory (ORNL). In this role, the successful candidate will work on implementing global optimization algorithms, reaction networks and machine learning schemes aiming at a better understanding of reactivity, speciation, and transport at interfaces.


The work will primarily involve a variety of electronic structure, statistical mechanics methods and data science tools. The candidate will be working within a multidisciplinary, multi-institutional teams involving specialists in theory, spectroscopy, synthesis, and characterization.


Major Duties/Responsibilities: 

  • Participate in project planning and execution and maintain strong dedication to problem solving
  • Program and create scientific software and computational tools to advance the use of modern computational and ML-based algorithms for molecular simulations
  • Independently plan and conduct and analyze large scale molecular simulations
  • Work with a diverse team of scientist within and outside ORNL, interact with experimental teams
  • Present and report research results and publish scientific results in peer-reviewed journals in a timely manner
  • Ensure compliance with environment, safety, health, and quality program requirements


Basic Qualifications:

  • A Ph. D. in theoretical or computational chemistry or closely related field in physical chemistry or chemical physics completed within the last five years
  • Experience with data science, molecular simulations, and a variety of computational packages


Preferred Qualifications:

  • Experience or knowledge in some of the following areas: (i) training of machine-learning-based atomistic potentials; (iI) classical and/or ab initio molecular dynamics simulations of liquids and solids; (iii) advanced free energy simulation methods (e.g., constrained MD, Umbrella sampling); (iv) development of force fields (v) modeling of the solid and aqueous interfaces; (vi) theoretical spectroscopy.
  • Excellent record of productive and creative research as demonstrated by publications in peer-reviewed journals
  • 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


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 up to 24 months with the potential for extension. Initial appointments and extensions are subject to performance and availability of funding.


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
  • View Profile
  • Under the My Documents section, select Add a Document


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.

For more information about our benefits, working here, and living here, visit the “About” tab at




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.