There is an opening for a postdoctoral position in Computational Chemistry for X-ray Spectroscopies.
The job announcement and application link can be found at this link:
https://argonne.wd1.myworkdayjobs.com/Argonne_Careers/job/Lemont-IL-USA/XMLNAME—Postdoctoral-Appointee—Computational-Quantum-Chemistry-for-X-ray-Spectroscopies_421736
Description of the position:
The AMO Physics group within Argonne’s Chemical Sciences and Engineering Division (CSE) invites applications for a Postdoctoral Appointee position. Our research investigates fundamental x-ray and optical interactions with atoms and molecules in gases, clusters, and liquids, providing a scientific foundation for Department of Energy–relevant applications.
This appointment will emphasize theoretical modeling of X-ray spectroscopies sensitive to molecular chirality; simulations of X–ray–induced ultrafast electron-transfer, decay, and nuclear dynamics in gas- and liquid-phase systems; and the development and application of nonlinear X-ray spectroscopies. The successful candidate will work closely with experimental collaborators conducting measurements at large-scale x-ray user facilities, including synchrotrons and x-ray free-electron lasers.
Key Responsibilities
– Perform electronic-structure calculations using ab initio quantum chemistry methods and software (commonly CASSCF-based approaches)
– Investigate a range of molecular systems, including:
Transition-metal complexes (e.g., chiral ruthenium and iridium complexes)
Local and nonlocal inner-shell decay processes in solvated ions and transition-metal complexes
Small gas-phase molecules and organic chiral compounds
– Compute accurate transition moments beyond the electric-dipole approximation and simulate x-ray observables, including x-ray absorption, x-ray scattering, x-ray circular dichroism, photoelectron spectra, and nonlinear x-ray signals
– Model ultrafast molecular dynamics using time-resolved observables, including numerical solutions of the time-dependent Schrödinger equation and classical molecular dynamics techniques
– Publish results in peer-reviewed journals and present findings at scientific conferences
– Engage in collaborative research across Argonne and with external partners
Position Requirements
– Recent or soon-to-be-completed PhD (within the last 0-5 years) in the field of physics, chemistry, or physical chemistry
– Demonstrated expertise in theoretical quantum chemistry and experience with quantum chemistry packages (e.g., Molpro, NWChem)
– Strong skills in developing and implementing computational and numerical methods; familiarity with parallel computing on CPU/GPU architecture is desirable
– Proficiency in Python for computing observables and analyzing quantum chemistry outputs
– Interest in ultrafast x-ray science and synchrotron/FEL sources, with a focus on theoretical frameworks that enable interpretation of experimental measurements
– Excellent written and oral communication skills, including the ability to prepare publications and technical reports
– Ability to work independently and effectively as part of a multidisciplinary research team
– Ability to model Argonne’s core values of impact, safety, respect, integrity, and teamwork
GEFAM 