Postdoctoral Appointee - Computational Chemistry

Argonne National Laboratory's Materials Science Division seeks a postdoctoral appointee in computational materials chemistry and atomistic modelling to study the behaviour of soft materials under operating conditions. The appointee runs state-of-the-art molecular dynamics simulations, including nonequilibrium molecular dynamics with conventional force fields and machine-learning potentials (including foundation models), and applies free-energy and enhanced-sampling methods to uncover mechanisms of chemical reactivity and degradation and to support model training, working closely with experimental collaborators.

The role is on site at Argonne five days a week. The expected hiring range is $72,879–$121,465.

Recent or soon-to-be-completed PhD (typically within the last 0–5 years) in chemistry, materials science, physics, chemical engineering or a closely related field; experience designing, running and analysing classical or ab initio molecular dynamics; knowledge of free-energy methods; scientific programming in Python or Julia, Linux and HPC experience. Preferred: density functional theory or machine-learning interatomic potentials, and enhanced-sampling method development. Upload CV, unofficial PhD transcripts and diploma (if awarded) via Workday.