Postdoc: Excited-State Computational Chemist (Photochemistry)

Oak Ridge National Laboratory; Oak Ridge (TN); On-site; USD 55,000 - 75,000; Full time

Benefits offered by this job

Health insurance

401(k) Retirement Plan

Life Insurance

Wellness Programs

Job summary

Oak Ridge National Laboratory seeks a Postdoctoral Research Associate to apply computational chemistry methods to stimulus-responsive separations and energy-related processes. The role focuses on adiabatic/nonadiabatic photochemical modeling of excited states using ab initio molecular dynamics, in a multidisciplinary team spanning theory, spectroscopy, synthesis, and materials characterization.

Responsibilities include planning and performing simulations, interpreting spectra with

Qualifications

• PhD in theoretical or computational chemistry or closely related field 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.

Responsibilities

• Conduct ab initio excited-state calculations to elucidate factors governing light-driven binding, release, and selectivity in stimulus-responsive separations.
• Perform excited-state dynamics simulations to investigate photoinduced processes and connect timescales to nonlinear spectroscopic measurements.
• Independently plan and run simulations and collaborate with experimentalists to interpret spectra and guide design of chelating agents.
• Present and publish research results in peer-reviewed journals in a timely manner.

Skills

Excellent written and oral comms

Interdisciplinary teamwork

Publications track record

Education

PhD in theoretical or computational chemistry (within last 5 years)

Tools

OpenMolcas

Molpro

Orca

SHARC

Job description

Oak Ridge National Laboratory seeks a Postdoctoral Research Associate to apply computational chemistry methods to stimulus-responsive separations and energy-related processes. The role focuses on adiabatic/nonadiabatic photochemical modeling of excited states using ab initio molecular dynamics, in a multidisciplinary team spanning theory, spectroscopy, synthesis, and materials characterization.

Responsibilities include planning and performing simulations, interpreting spectra with