This job has expired

Postdoctoral Research Associate - Computational Chemist

Oak Ridge, Tennessee
Candidates may discuss with their recruiter at a later date
Closing date
Aug 18, 2022

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Field of specialization
Biochemical, Green Chemistry
Work Function
Research-Applied, Research-Basic
Job Type
Full time


We are seeking a Postdoctoral Research Associate who will focus on applying computational methods to design new chelating agents optimized for use in chemical 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 of ligand binding in solution and at interfaces. Computational methods will primarily involve density functional theory calculations for molecular and periodic systems and molecular dynamics simulations using classical, ab initio, and machine-learning potentials. You will also work within a multidisciplinary multi-institutional team involving specialists in theory, spectroscopy, 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 molecular recognition in bulk and at interfaces
  • Conduct molecular simulations to elucidate the thermodynamic and structural basis of enhanced binding and selectivity manifested in improved separations
  • Independently plan and conduct simulations and work with experimentalists to help interpret spectroscopic results and guide the design of new chelating agents
  • 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 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) 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.

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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