Postdoctoral Researcher, AI-Driven Molecular Dynamics

Oak Ridge National Laboratory; Oak Ridge (TN); On-site; USD 65,000 - 90,000; Full time

Job summary

Oak Ridge National Laboratory invites applications for a Postdoctoral Research Associate focused on computational chemistry in condensed-phase systems. You will join the Chemical Dynamics Group within the Chemical Transformation Section, collaborating across facilities to advance molecular reaction chemistry research.

The role emphasizes developing AI/ML workflows, MD simulations, and data-driven analyses, with opportunities to publish in peer-reviewed journals and contribute to DOE-supported

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 of liquids.
• Development and/or application of machine learning potentials.
• Modeling of molecular reaction and kinetics (e.g., Markov-state models).
• Excellent written and oral communication skills.

Responsibilities

• Work with a multidisciplined team to advance understanding of molecular reaction chemistry in aqueous and organic media.
• Develop and evaluate statistical mechanical and AI/ML algorithms/workflows on leadership-class HPC facilities.
• Plan and conduct simulations, integrating data-driven approaches and collaborating with experimentalists.

Skills

Computational chemistry

Molecular dynamics

AI/ML methods

HPC workflows

Spectroscopic interpretation

Education

PhD in Computational Chemistry or Chemical Engineering

Job description

Oak Ridge National Laboratory invites applications for a Postdoctoral Research Associate focused on computational chemistry in condensed-phase systems. You will join the Chemical Dynamics Group within the Chemical Transformation Section, collaborating across facilities to advance molecular reaction chemistry research.

The role emphasizes developing AI/ML workflows, MD simulations, and data-driven analyses, with opportunities to publish in peer-reviewed journals and contribute to DOE-supported