Postdoctoral Research Associate - Computational Chemist

Oak Ridge National Laboratory - Oak Ridge, TN
Oak Ridge, Tennessee
Closing date
Nov 12, 2021

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Field of specialization
Computers / Computational / Informatics, Theoretical
Work Function
Job Type
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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 applying computational methods to characterize mineral interfaces and design new chelating agents optimized for use in separations. Experience with scalable computational chemistry and/or materials simulations software on HPC platforms and machine learning (ML) capabilities is required. This position resides in the Computational Chemistry and Nanomaterials Sciences Group of the Computer Science and Engineering Division (CSED), Computing and Computational Sciences Directorate (CCSD) at Oak Ridge National Laboratory (ORNL).


In this role, you will perform computational studies aimed at better understanding the atomic structure and adsorption properties of mineral interfaces and ligand binding in solution and at the interface. Computational methods will primarily involve density functional theory calculations and molecular dynamics simulations using ab initio and machine-learning potentials. You will also work within a multidisciplinary multi-institutional team involving specialists in theory, organic synthesis, and surface characterization.


Major Duties/Responsibilities: 

  • Work with a diverse team of scientists seeking to advance scientific understanding of structural and energetic aspects of mineral interfaces and interfacial molecular recognition
  • Conduct molecular simulations to elucidate the thermodynamic and structural basis of surface recognition manifested in improved separations
  • Independently plan and conduct simulations and work with experimentalists to help interpret spectroscopic results and guide the design of synthetic antiscalants
  • Participate in project planning and execution
  • 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
  • Maintain strong dedication to the implementation and perpetuation of


Basic Qualifications:

  • A PhD in theoretical or computational chemistry or closely related field in physical chemistry or chemical physics completed within the last five years
  • Experience with static Density Functional Theory (DFT) calculations (e.g., Vienna Ab inito Simulation Package (VASP), Gaussian) and classical molecular dynamics (MD) simulations or MD simulations based on DFT theory (e.g., Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), VASP, CP2K Open Source Molecular Dynamics)


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, Metadynamics, Umbrella sampling); (iv) transition state calculations, (v) heterogeneous catalysis; (vi) theoretical spectroscopy; (vi) programming skills for Linux systems
  • 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.


Three letters of reference are required and can be uploaded to your profile or emailed directly to  Please include the title of the position in the subject line.


Please provide a list of publications when applying for this position. Three letters of reference are required and can be emailed directly to  Please include the title of the position in the subject line.


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.

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