Postdoctoral Associate

Website Stony Brook University

Postdoctoral Associate

Required Qualifications (as evidenced by an attached resume):
Doctoral Degree (or foreign equivalent) in computational chemistry, materials science, physics or related fields. The candidate should have expertise in density functional theory, molecular dynamics simulations, and experience in applying machine learning techniques.

Preferred Qualifications:
Desirable qualities include expertise in Python programming, excellent written and verbal communication skills.

Brief Description of Duties:
The postdoc will be working on the high-throughput multi-scale computational infrastructure developed by our lab (1) MISPR (Materials Informatics for Structure-Property Relationships), which defines, executes, manages, and stores high throughput density functional theory (DFT) and high throughput classical molecular dynamics (MD) simulations ( and (2) MDPropTools (, a Python package which performs statistical analysis of MD outputs to study structural and dynamical properties of electrolytes and electrode/electrolyte interfaces. The project will involve developing databases of electronic structural and dynamical properties to train machine learning models to establish a fundamental understanding of structure-property-performance relationships in electrolytes and electrode/electrolyte interfaces.

The candidate should have expertise in density functional theory, molecular dynamics simulations, and experience in applying machine learning techniques. Our recent work “An automated framework for high-throughput predictions of NMR chemical shifts within liquid solutions” has been published in Nature Computational Science ( In this work, we used our infrastructure to accurately predict stable species in liquid solutions by computing the nuclear magnetic resonance chemical by predicting the Nuclear Magnetic Resonance (NMR) spectrum.

  • Within the predetermined research scope and methodology, conduct research experiments in the field of
  • computational materials science.
  • Contribute to the computational infrastructure developed by our lab, collect and analyze data, including periodical/literature search and utilizing specialized skills in related fields to analyze the collected data.
  • Participate/assist in manuscript writing for publication in scientific journals and/or presentations. May also assist in
  • grant writing
  • Other duties as assigned, which may include attending Scientific Conferences and Meetings

Special Notes
This is a full-time appointment. FLSA Exempt position, not eligible for the overtime provisions of the FLSA. Minimum salary threshold must be met to maintain FLSA exemption.

Visit The Office of Postdoctoral Affairs to learn more about our postdoctoral community.

In accordance with the New York State Department of Health (DOH) regulation that all hospitals and nursing homes “continuously require all personnel to be fully vaccinated against COVID-19,” Candidates who are not already vaccinated must obtain the first dose of the vaccine within three (3) calendar days of acceptance of conditional job offer and must obtain any subsequent doses in accordance with the vaccine protocol. Candidates who are partially vaccinated, but not yet fully vaccinated, must complete their vaccination series within three (3) calendar days of job offer or in accordance with vaccine manufacture protocol, whichever comes later.

The regulation also includes those who may be affiliated with or interact with employees of a hospital or nursing home. The regulation allows for limited exemptions with reasonable accommodations, consistent with applicable law.

Please Attach a CV & a Research Statement to the application.

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Job Number: 2203102Official Job Title: Postdoctoral AssociateJob Field: Post DoctoralPrimary Location: US-NY-Stony BrookDepartment/Hiring Area: Materials Science & Chemical EngineeringSchedule: Full-time Shift :Day Shift Shift Hours: 8:30 a.m. – 5:00 p.m. Posting Start Date: Aug 22, 2022Posting End Date: Sep 21, 2022, 8:59:00 PMSalary:Commensurate with experienceAppointment Type: TemporarySalary Grade:SL1To apply, visit


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