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Postdoctoral Research Associate - Computational Chemistry

Oak Ridge National Lab
Oak Ridge, Tennessee
Closing date
Aug 24, 2019

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Field of specialization
Work Function
Job Type
Full time

Job Details


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. This position resides in the Chemical Separations Group of the Chemical Sciences Division, Physical Sciences Directorate (PSD) 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 classical/ab initio molecular dynamics simulations based on unbiased and enhanced sampling. 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 flotation agents with high adsorption affinity and selectivity
  • 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 values and ethics


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 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) classical and/or ab initio molecular dynamics simulations of liquids and solids; (ii) advanced free energy simulation methods (e.g., constrained MD, Metadynamics, Umbrella sampling); (iii) heterogeneous catalysis; (iv) theoretical spectroscopy; (v) 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 and the ability to communicate to an international, scientific audience
  • Motivated self-starter with the ability to work independently and to participate creatively in collaborative teams across the laboratory  
  • Ability to 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 provide a list of publications when applying for this position.  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.


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.


Oak Ridge National Laboratory is the US Department of Energy's largest multi-program science and energy laboratory, with scientific and technical capabilities spanning the continuum from basic to applied research. Located in the city of Oak Ridge, ORNL is in the eastern part of Tennessee in the foothills of the Great Smoky Mountains.

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.

Company info
1 Bethel Valley Rd.
Oak Ridge

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