Postdoctoral Appointee - Computational Chemistry

Argonne National Laboratory • Lemont, IL

3d • $72,879 - $121,465 • Onsite

About The Position

Argonne National Laboratory’s Materials Science Division (MSD) is hiring a postdoctoral appointee in computational materials chemistry and atomistic modeling to investigate soft materials under operating conditions. The successful candidate will implement molecular dynamics simulations using machine learning potentials and apply free energy methods to uncover mechanisms of chemical reactivity and degradation. The appointee will collaborate with a multidisciplinary team, including experimental researchers whose studies complement and inform computational findings.

The role includes designing and performing simulations, developing analysis workflows, interpreting results, and preparing scientific publications and presentations. This description outlines the general nature and level of the work and is not a comprehensive list of duties; other duties may be assigned.

The position requires on-site presence at Argonne’s campus in Lemont, Illinois, five days per week. Applicants should submit a CV or résumé, unofficial Ph.D. transcripts, and, if already awarded, a copy of their Ph.D. diploma. Candidates may apply while enrolled but must have their degree conferred by the appointment start date. The role is listed as long-term (fixed term) and full time. The expected hiring range is $72,879–$121,465. Comprehensive benefits are part of the total rewards package; details are available through Argonne’s employee benefits information. Employment offers are contingent upon an individualized background check, and the position may require government access authorization. Applicants must disclose participation in certain foreign government-sponsored or affiliated activities for review.

Requirements

• Recent or soon-to-be-completed Ph.D. in chemistry, materials science, physics, chemical engineering, or a closely related field, typically completed within the last 0–5 years; degree must be conferred by the appointment start date.
• Demonstrated experience designing, performing, and analyzing classical or ab initio molecular dynamics simulations.
• Knowledge of free energy methods and experience applying them to molecular systems.
• Familiarity with scientific programming and data analysis using languages such as Python or Julia.
• Experience with Linux and high-performance computing environments.
• Strong written and oral communication skills, with the ability to work independently and collaboratively.
• Ability to model Argonne’s core values of impact, safety, respect, integrity, and teamwork.
• Ability to work on site at the Argonne campus in Lemont, Illinois, five days per week.

Nice To Haves

• Experience with density functional theory calculations.
• Experience developing, training, validating, or applying machine learning interatomic potentials.
• Experience developing enhanced sampling methods.

Responsibilities

• Perform nonequilibrium molecular dynamics (NEMD) simulations using conventional force fields and machine learning potentials, including foundation models.
• Apply free energy and enhanced sampling methods to study molecular systems and support model training.
• Design and perform simulations, develop analysis workflows, and interpret results.
• Collaborate with a multidisciplinary team to connect computational findings with complementary experimental studies.
• Communicate research results through scientific publications, presentations, and team discussions.
• Perform other duties as assigned.

Benefits

• Comprehensive benefits are part of the total rewards package; specific benefits are not detailed in the posting.

What This Job Offers

• Job Type: Full-time
• Career Level: Intern
• Education Level: Ph.D. or professional degree