Postdoctoral Research Associate- modeling reaction chemistry in condensed phase systems

The postdoc will perform enhanced sampling molecular dynamics simulations using neural network potentials and deploy statistical mechanics (e.g., rare-event theory), Markov-state models for molecular kinetics, electronic structure theory (e.g., density functional theory), spectroscopic mapping/modeling, and AI/ML to investigate molecular reactivity in liquid media. The postdoc will work within a multidisciplinary multi-institutional team involving specialists in theory, spectroscopy, and organic chemistry.

Major Duties/Responsibilities

• Work with a multidisciplined team of scientists to advance scientific understanding of structural, thermodynamic, and dynamical aspects of molecular reaction chemistry in aqueous and organic media.
• Develop and evaluate statistical mechanical and AI/ML algorithms/workflows compatible with the leadership-class high-performance computing facilities available at ORNL and other DOE facilities.
• Independently plan and conduct simulations while routinely adapting them to integrate with novel data-driven approaches in chemical dynamics and work with experimentalists to help interpret spectroscopic results and help design new experiments.
• Participate in project planning and execution in a cross-facility collaborative environment
• Present and report research results and publish scientific results in peer-reviewed journals in a timely manner.
• Ensure compliance with environment, safety, health, and quality program requirements
• Deliver ORNL’s mission by aligning behaviors, priorities, and interactions with our core values of Impact, Integrity, Teamwork, Safety, and Service. Promote equal opportunity by fostering a respectful workplace – in how we treat one another, work together, and measure success.

Basic Qualifications

A PhD in Computational Chemistry, Chemical Engineering or a closely related field completed within the last 5 years.

Preferred Qualifications

• Experience or knowledge in some of the following areas: (i) classical and/or ab initio molecular dynamics simulations of liquids; (ii) advanced free energy simulation methods (e.g., meta dynamics, umbrella sampling); (iii) development and/or application of machine learning potentials (iv) modeling of molecular reaction, (v) Markov-state models for kinetics, and (vi) experience in coding and HPC workflows.
• Knowledge of or experience in Bayesian uncertainty quantification, generative diffusion models with a general familiarity with stochastic non-equilibrium statistical mechanics.
• Experience in developing spectroscopic maps/models required for computing vibrational and NMR spectra.
• Excellent written and oral communication skills.
• Motivated self-starter with the ability to work independently and to participate creatively in collaborative teams across the laboratory.
• Ability to function well in a fast-paced research environment, set priorities to accomplish multiple tasks within deadlines, and adapt to ever changing needs.

Special Requirements

Applicants cannot have received their Ph.D. more than five years prior to the date of application and must complete all degree requirements before starting their appointment. The appointment length will be up to 24 months with the potential for extension. Initial appointments and extensions are subject to performance and availability of funding.

For employment at Oak Ridge National Laboratory (ORNL), a Real ID compliant form of identification will be required. Additionally, ORNL is subject to Department of Energy (DOE) access restrictions. All employees must also be able to obtain and maintain a federal Personal Identity Verification (PIV) card as mandated by Homeland Security Presidential Directive 12 (HSPD-12) and Department of Energy (DOE) Order 473.1A, which requires a favorable post-employment background investigation.

To obtain this credential, new employees must successfully complete and pass a Federal Tier 1 background check investigation. This investigation includes a declaration of illegal drug activities, including use, supply, possession, or manufacture within the last year. This includes marijuana and cannabis derivatives, which are still considered illegal under federal law, regardless of state laws.

For foreign national candidates: If you have not resided in the U.S. for three consecutive years, you are not eligible for the PIV credential and instead will need to obtain a favorable Local Site Specific Only (LSSO) risk determination to maintain employment. Once you meet the three-year residency requirement, you will be required to obtain a PIV credential to maintain employment.

Please submit three letters of reference when applying for this position. You can upload these directly to your application or have them sent to [email protected] with the position title and number referenced in the subject line.