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Oak Ridge National Laboratory

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Postdoctoral Research Associate in Computational Chemistry for Stimulus-Responsive Separations and Photochemical Energy Processes Oak Ridge National Laboratory in United States

Degree Level

Postdoc

Field of study

Chemistry

Funding

The post offers competitive pay and employee benefits, including medical, retirement, prescription drug, dental, vision, 401(k), pension, life insurance, disability benefits, vacation and holidays, parental leave, legal insurance, flexible spending and health savings accounts, wellness programs, educational assistance, relocation assistance, and employee discounts. The appointment is for up to 24 months, with potential extension subject to performance and funding availability.

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Country

United States

University

Oak Ridge National Laboratory

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Keywords

Chemistry
Quantum Chemistry
Computational Chemistry
Molecular Dynamics
Photochemistry
Electron Spectroscopy

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About this position

Oak Ridge National Laboratory is seeking a Postdoctoral Research Associate in Computational Chemistry to join the Chemical Separations Group within the Separations and Polymer Section, Chemical Sciences Division, Physical Sciences Directorate.

The research focuses on stimulus-responsive separations and energy-related processes, with particular emphasis on photochemically driven control of ligand binding and release. The researcher will investigate pH modulation using photoacids and photobases and model adiabatic and nonadiabatic photochemical processes that govern excited-state dynamics.

The project will use ab initio molecular dynamics and advanced excited-state computational methods to examine the thermodynamic, kinetic, and structural factors controlling light-driven ion binding, release, and selectivity. Simulations will be connected to timescales measured through nonlinear electronic spectroscopy, helping clarify the mechanisms of photoinduced processes.

The postdoctoral researcher will work in a multidisciplinary, multi-institutional environment with specialists in theoretical chemistry, nonlinear electronic spectroscopy, organic synthesis, and materials characterization. Responsibilities include planning and conducting simulations, interpreting spectroscopic results with experimental collaborators, guiding the design of new chelating agents, and communicating findings through presentations and peer-reviewed publications.

ORNL is a U.S. Department of Energy Office of Science national laboratory with a large research community addressing energy, environmental, and security challenges.

Funding details

The post offers competitive pay and employee benefits, including medical, retirement, prescription drug, dental, vision, 401(k), pension, life insurance, disability benefits, vacation and holidays, parental leave, legal insurance, flexible spending and health savings accounts, wellness programs, educational assistance, relocation assistance, and employee discounts. The appointment is for up to 24 months, with potential extension subject to performance and funding availability.

What's required

Applicants must hold a Ph.D. in theoretical or computational chemistry or a closely related field in physical chemistry or chemical physics, completed within the five years before applying, and must complete all degree requirements before starting. Demonstrated expertise with static excited-state methods such as TDDFT, EOM-CCSD, or CASPT2 and dynamic methods such as SHARC, AIMS, or excited-state QM/MM is required. Preferred qualifications include experience in photophysical processes, photochemistry, electronic spectroscopy, quantum-chemistry software, machine learning for ground and excited states, nonadiabatic dynamics and surface hopping, scientific programming, workflow automation, large-scale HPC simulations, peer-reviewed publications, strong communication skills, independent research ability, and effective collaboration. Applicants must be able to obtain and maintain the required HSPD-12 PIV credential or applicable site-specific clearance, and three reference letters are required.

How to apply

Apply through the ORNL jobs portal using the Apply now link. Submit the required application materials and three letters of recommendation; letters may be uploaded to the candidate profile or emailed to [email protected] with the position title and requisition number 17426 in the subject line.

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