Postdoctoral Research Associate - Computational Chemist
Battelle
Summary
We are seeking a Postdoctoral Research Associate who will focus on applying computational methods in the areas of stimulus responsive separations and energy related processes. This position resides in the Chemical Separations Group in the Separations and Polymer Section, Chemical Sciences Division, Physical Sciences Directorate, at Oak Ridge National Laboratory (ORNL). In this role, you will perform computational studies aimed at better understanding of photochemically driven processes to control ligand binding and release, and pH modulation using photoacids or photobases. The work will focus on modeling of adiabatic and nonadiabatic photochemical processes to capture excited states dynamics using an array of ab initio molecular dynamics methods for excited states. You will also work within a multidisciplinary multi-institutional team involving specialists in theory, nonlinear electronic spectroscopy, organic synthesis, and materials characterization.
Job description
Major Duties/Responsibilities
- Work with a diverse team of scientists seeking to advance scientific understanding of structural and energetic aspects of ions binding and separation.
- Conduct ab initio excited-state calculations to elucidate the thermodynamic, kinetic, and structural factors governing light-driven binding, release, and selectivity in stimulus-responsive separations.
- Perform excited-state dynamics simulations to investigate photoinduced processes and connect them to timescales obtained from nonlinear electronic spectroscopic measurements.
- Independently plan and conduct simulations and work with experimentalists to help interpret spectroscopic results and guide the design of new chelating agents.
- Present and report research results and publish scientific results in peer-reviewed journals in a timely manner.
- 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 Ph. D. in theoretical or computational chemistry or closely related field in physical chemistry or chemical physics completed within the last five years.
- Demonstrated expertise with static (e.g., TDDFT, EOM-CCSD, CASPT2) and dynamic (e.g., SHARC, AIMS, excited-state QM/MM) excited-state calculations for modeling photophysical and photochemical processes.
Preferred Qualifications
- Background in photophysical processes, photochemistry, and electronic spectroscopy
- Experience using and integrating quantum chemistry software packages into workflows for excited-state calculations (e.g., OpenMolcas, Molpro, Orca, SHARC).
- Application of machine learning methods for ground and electronic excited states.
- Ability to model the dynamics of molecules in their 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 HPC platforms.
- Excellent record of productive and creative research as demonstrated by publications in peer-reviewed journals .
- 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. This position requires the ability to obtain and maintain an HSPD-12 PIV badge.
Requirements
- Ph.D. in theoretical or computational chemistry or closely related field in physical chemistry or chemical physics completed within the last five years
- Demonstrated expertise with static excited-state calculations (e.g., TDDFT, EOM-CCSD, CASPT2)
- Demonstrated expertise with dynamic excited-state calculations (e.g., SHARC, AIMS, excited-state QM/MM)
- Background in photophysical processes, photochemistry, and electronic spectroscopy
- Experience using and integrating quantum chemistry software packages into workflows for excited-state calculations (e.g., OpenMolcas, Molpro, Orca, SHARC)
- Application of machine learning methods for ground and electronic excited states
- Ability to model the dynamics of molecules in their 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 HPC platforms
- Excellent record of productive and creative research as demonstrated by publications in peer-reviewed journals
- 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
- Ability to obtain and maintain an HSPD-12 PIV badge
Benefits
- Medical Plan
- Prescription Drug Plan
- Dental Plan
- Vision Plan
- 401(k) Retirement Plan
- Contributory Pension Plan
- Life Insurance
- Disability Benefits
- Vacation
- Holidays
- Parental Leave
- Legal Insurance
- Identity Theft Protection
- Employee Assistance Plan
- Flexible Spending Accounts
- Health Savings Accounts
- Wellness Programs
- Educational Assistance
- Relocation Assistance
- Employee Discounts
- Flexible Work Hours
Company overview
Battelle is a leading nonprofit research and development organization headquartered in Columbus, Ohio, with a rich history dating back to 1929. As one of the world's largest independent research institutions, Battelle conducts scientific research and technology development across multiple sectors including national security, health and life sciences, energy, and environmental sustainability. The organization manages numerous national laboratories for the U.S. Department of Energy, including Pacific Northwest National Laboratory, and provides critical research services to government agencies, commercial clients, and academic institutions. Battelle's work spans from fundamental scientific discovery to applied technology development, with significant contributions in areas such as biomedical research, materials science, cybersecurity, and advanced manufacturing. The organization plays a vital role in translating scientific discoveries into practical applications that address complex global challenges while maintaining a strong commitment to public service and scientific integrity.