Postdoctoral Research Associate - Computational Chemist

Oak Ridge National Laboratory • Oak Ridge, TN

2d

About The Position

The Postdoctoral Research Associate will apply computational methods to stimulus-responsive separations and energy-related processes. The position is in the Chemical Separations Group within the Separations and Polymer Section, Chemical Sciences Division, Physical Sciences Directorate, at Oak Ridge National Laboratory (ORNL). The research aims to improve understanding of photochemically driven processes for controlling ligand binding and release, and pH modulation using photoacids or photobases. Work includes modeling adiabatic and nonadiabatic photochemical processes with excited-state ab initio molecular dynamics methods. The associate will collaborate with a multidisciplinary, multi-institutional team spanning theory, nonlinear electronic spectroscopy, organic synthesis, and materials characterization.

The appointment is for up to 24 months, with the possibility of extension. Initial appointments and extensions depend on performance and funding availability. Applicants must have completed their Ph.D. within the five years preceding application and complete all degree requirements before starting. The position requires the ability to obtain and maintain an HSPD-12 PIV badge, or, for certain foreign national candidates who have not met the U.S. residency requirement, a favorable Local Site Specific Only risk determination. Applicants are asked to submit three letters of reference.

Requirements

• Ph.D. in theoretical or computational chemistry, or a closely related field in physical chemistry or chemical physics, completed within the last five years; all degree requirements must be completed before the appointment starts.
• Demonstrated expertise with static excited-state calculations, such as TDDFT, EOM-CCSD, or CASPT2, and dynamic excited-state calculations, such as SHARC, AIMS, or excited-state QM/MM.
• Ability to obtain and maintain an HSPD-12 PIV badge, or meet the applicable alternative credential requirement for foreign national candidates.
• Submit three letters of reference with the application or to the specified postdoctoral recruitment email address.

Nice To Haves

• Background in photophysical processes, photochemistry, and electronic spectroscopy.
• Experience using and integrating quantum chemistry software packages into workflows for excited-state calculations, such as OpenMolcas, Molpro, Orca, or SHARC.
• Experience applying machine-learning methods to ground and electronic excited states.
• Ability to model molecular dynamics in excited electronic states, including nonadiabatic processes and surface-hopping techniques.
• Programming experience in workflow automation and scientific computing.
• Experience running large-scale excited-state simulations on high-performance computing platforms.
• Strong record of productive and creative research demonstrated through peer-reviewed publications.
• Excellent written and oral communication skills.
• Self-motivation and ability to work independently and contribute creatively to collaborative teams across the laboratory.
• Ability to prioritize multiple tasks, meet deadlines, and adapt to changing needs in a fast-paced research environment.

Responsibilities

• Collaborate with scientists to advance understanding of the structural and energetic aspects of ion binding and separation.
• Conduct ab initio excited-state calculations to investigate the thermodynamic, kinetic, and structural factors that govern light-driven binding, release, and selectivity in stimulus-responsive separations.
• Perform excited-state dynamics simulations to investigate photoinduced processes and relate them to timescales measured through nonlinear electronic spectroscopy.
• Independently plan and conduct simulations, collaborate with experimentalists to interpret spectroscopic results, and help guide the design of new chelating agents.
• Present and report research results and publish scientific findings in peer-reviewed journals in a timely manner.
• Align behaviors, priorities, and interactions with ORNL’s values of Impact, Integrity, Teamwork, Safety, and Service, and foster a respectful, equal-opportunity workplace.

Benefits

• Medical and retirement plans
• Flexible work hours
• On-site fitness, banking, and cafeteria facilities
• Prescription drug plan
• Dental plan
• Vision plan
• 401(k) retirement plan
• Contributory pension plan
• Life insurance
• Disability benefits
• Vacation and holidays
• Parental leave
• Legal insurance with identity theft protection
• Employee assistance plan
• Flexible spending accounts
• Health savings accounts
• Wellness programs
• Educational assistance
• Relocation assistance
• Employee discounts

What This Job Offers

• Job Type: Full-time
• Career Level: Entry Level
• Education Level: Ph.D. or professional degree