Computational Chemistry Postdoc: AI-Driven Reaction Dynamics

UT-Battelle; Oak Ridge (TN); On-site; USD 65,000 - 80,000; Full time

Job summary

UT-Battelle/ORNL seeks a Postdoctoral Research Associate to apply computational methods to reaction chemistry in condensed phase systems. The role focuses on developing AI/ML workflows and simulations compatible with leadership-class HPC facilities, and collaborating with experimentalists to interpret spectroscopic results.

The appointment is up to 24 months with potential extension, requiring a PhD in a related field completed within the last five years and strong communication skills.

Qualifications

• PhD in Computational Chemistry, Chemical Engineering or a closely related field completed within the last 5 years.
• Experience with classical and/or ab initio molecular dynamics simulations of liquids.
• Experience with advanced free energy methods (e.g., metadynamics, umbrella sampling).
• Experience with machine learning potentials and data-driven approaches in chemical dynamics.

Responsibilities

• Collaborate with a multidisciplinary team to advance understanding of molecular reaction chemistry in aqueous and organic media.
• Develop and evaluate statistical mechanical and AI/ML algorithms/workflows for leadership-class HPC facilities.
• Independently plan and conduct simulations and integrate with data-driven approaches; interpret spectroscopic results with experimentalists.
• Participate in project planning and cross-facility collaboration; report results in peer-reviewed journals.

Skills

Molecular dynamics

AI/ML workflows

HPC workflows

Spectroscopic maps/models

Education

PhD in Computational Chemistry or Chemical Engineering

Job description

UT-Battelle/ORNL seeks a Postdoctoral Research Associate to apply computational methods to reaction chemistry in condensed phase systems. The role focuses on developing AI/ML workflows and simulations compatible with leadership-class HPC facilities, and collaborating with experimentalists to interpret spectroscopic results.

The appointment is up to 24 months with potential extension, requiring a PhD in a related field completed within the last five years and strong communication skills.