Job was saved successfully.
Job was removed from Saved Jobs.

Job Details


Computational Physics and Chemistry Scientist (Workforce Development) ( R-00063443 )

Business Development

Mergers and Acquisitions



Pittsburgh, Pennsylvania, United States


Job Description:

Looking for an opportunity to make an impact?

Leidos is seeking a Computational Physics and Chemistry Scientist to join our research support team at the US Department of Energy National Energy Technology Laboratory (NETL) in Pittsburgh, PA through our Workforce Development program. The successful candidate will be a post-doctoral or early-career researcher with experience in computational physics and chemistry by using first-principles density functional theory to investigate electronic, thermodynamic, kinetic properties of pure and defective materials. The atomistic-level simulations (DFT, MD/MC) will be applied and combined with thermodynamic and optical / electronic property modeling to investigate the mechanisms of functional perovskite-based materials in chemical-looping air separation through Chemical Looping with Oxygen Uncoupling (CLOU) process which can be an efficient method for cleaner fossil fuel combustion. Through close collaboration with in-house experimental teams, the focus will be on i) thermodynamic, electronic and magnetic properties of pure, defective and doped perovskite-based materials for CLOU; ii) gas molecules interacting with pure and defective surfaces of metals and oxide materials; iii) the diffusion pathways and corresponding kinetics; iv) improving oxygen uncoupling by creating defects and doping.

TERM OF COMMITMENT: This research position is intended to be a term position, with varying levels of commitment that are not expected to last longer than 1 year. You will be informed prior to applying what length of commitment is anticipated. Also, those who successfully fill a term position, may be invited to apply for an additional term. Nothing in this paragraph is intended to create an employment contract. Employment will remain at will. Driven by our talented workforce, the Integrated Missions Operation builds trust through an array of energy-related IT, environmental science and engineering solutions to meet our customers’ needs.

If this sounds like the kind of environment where you can thrive, keep reading!

The selected candidate will conduct research closely with the team as well as other researchers at NETL for the development of mixed materials for producing oxygen effectively and economically..

Primary Responsibilities

Perform DFT-based calculations on perovskite-type materials to obtain electronic structural properties. Perform ab initio thermodynamic calculations on materials to obtain thermodynamic properties. Explore the mechanisms of oxygen generation in defective materials to obtain kinetic properties. Explore molecules interactions with pure and defective surfaces of solid materials. Work closely with experimental team members to explain the experimental findings and to guide experimentalist on synthesizing new materials. Presenting ideas and results to the research team. Contributing to future research planning and assisting with proposals. Working independently and collaboratively with members of the research team to meet milestones and deliverables. Assisting or leading efforts in writing research papers and creating conference presentations.

Required Education & Experience:

  • A Master’s degree in Physics, Material science, Chemistry, or a related field with 2+ years of prior relevant experience with a focus on computational chemistry and physics. Total post-graduate experience must be under two years.

Other Requirements:

  • Ability to gain access to customer site

Preferred Qualifications:

  • A Ph.D. in Physics, Material science, Chemistry, or a related discipline, with under two years of post-graduate experience and publications in density functional theory, molecular dynamics, or Monte Carlo simulations. The preference is a candidate that has experience on investigating properties of perovskite materials (bulk & surface).

External Referral Bonus:Ineligible

External Referral Bonus $:

Potential for Telework:No

Clearance Level Required:None


Scheduled Weekly Hours:40


Requisition Category:Professional

Job Family:Research Scientist

Pay Range: