Oak Ridge National Laboratory
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Postdoctoral Research Associate in Modeling Reaction Chemistry in Condensed-Phase Systems Oak Ridge National Laboratory in United States
Degree Level
Postdoc
Field of study
Computer Science
Funding
Postdoctoral appointment up to 24 months with potential for extension, subject to performance and availability of funding. Competitive ORNL employment benefits are offered; no stipend amount is stated.
Country
United States
University
Oak Ridge National Laboratory

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About this position
Oak Ridge National Laboratory (ORNL) is recruiting a Postdoctoral Research Associate in modeling reaction chemistry in condensed-phase systems. The position is based in the Chemical Dynamics Group, Chemical Transformation Section, Chemical Sciences Division, Physical Sciences Directorate at ORNL in Oak Ridge, Tennessee, United States.
The research focuses on computational chemistry, reaction chemistry, molecular dynamics, statistical mechanics, Markov-state models, density functional theory, spectroscopic modeling, and AI/ML. The postdoc will study molecular reactivity in liquid media, including aqueous and organic systems, using enhanced sampling simulations, neural network potentials, rare-event theory, and high-performance computing workflows. The role is part of a multidisciplinary, multi-institutional team involving theory, spectroscopy, and organic chemistry.
Eligibility requires a PhD in Computational Chemistry, Chemical Engineering, or a closely related field completed within the last five years. Applicants must have finished all degree requirements before starting. Preferred experience includes classical or ab initio molecular dynamics of liquids, free-energy methods such as metadynamics or umbrella sampling, machine learning potentials, molecular reaction modeling, Markov-state models, coding/HPC workflows, Bayesian uncertainty quantification, generative diffusion models, and spectroscopic map/model development for vibrational and NMR spectra.
The appointment is up to 24 months with possible extension, depending on performance and funding availability. ORNL notes that candidates must meet DOE access requirements and background-check conditions. No specific stipend amount is listed, but the role includes ORNL employment benefits.
To apply, submit your materials through the ORNL jobs portal and provide three letters of reference. References can be uploaded with the application or emailed to [email protected] with the position title and number in the subject line. For application issues, contact [email protected].
Funding details
Postdoctoral appointment up to 24 months with potential for extension, subject to performance and availability of funding. Competitive ORNL employment benefits are offered; no stipend amount is stated.
What's required
A PhD in Computational Chemistry, Chemical Engineering, or a closely related field completed within the last 5 years. Applicants must have completed all degree requirements before starting. Preferred experience includes classical and/or ab initio molecular dynamics of liquids, advanced free-energy methods such as metadynamics or umbrella sampling, machine learning potentials, molecular reaction modeling, Markov-state models, coding and HPC workflows, Bayesian uncertainty quantification, generative diffusion models, stochastic non-equilibrium statistical mechanics, and spectroscopic map/model development for vibrational and NMR spectra. Strong written and oral communication skills, independence, teamwork, and ability to work in a fast-paced research environment are desired. Applicants must be able to obtain required DOE access credentials and pass background checks.
How to apply
Apply through the ORNL jobs portal. Submit your application materials and include three letters of reference; they may be uploaded directly or emailed to [email protected] with the position title and number in the subject line. If you have trouble applying, contact [email protected].
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