Location: Woods Hole, MA
Cap-Exempt H-1B Position — No lottery required
**Job Summary** **Job Description** A Postdoctoral Investigator (PDI) position is available in the Marine Chemistry & Geochemistry (MC&G) Department at the Woods Hole Oceanographic Institution (WHOI). This postdoctoral position focus is in computational and theoretical chemistry to develop and implement relativistic multireference electronic-structure and nonadiabatic molecular dynamics methods for spin-forbidden chemical reactions. The project will focus on hyperfine-coupling-driven reactivity, radical-pair dynamics, and magnetic isotope effects in heavy-element-containing molecules. The successful candidate will work on method development and implementation in the open source software packages \\*\\*OpenMolcas\\*\\* and \\*\\*SHARC\\*\\*. Research objectives include extending Exact Two-Component relativistic hyperfine coupling methods in OpenMolcas to multiple excited states and spin multiplicities, developing matrix elements of the total hyperfine coupling operator, and incorporating hyperfine coupling into long-time-scale nonadiabatic molecular dynamics simulations. The developed methods will be applied to magnetic isotope effects in photochemical reactions of small mercury-containing molecules, with broader relevance to spin-forbidden reactions, environmental chemistry, computational photochemistry, and magnetic-field effects in chemical and biological systems. The position offers training in advanced computational photochemistry, relativistic electronic structure theory, open-source software development, and nonadiabatic molecular dynamics. The postdoctoral researcher will contribute to publications, software development, conference presentations, and mentoring of graduate and undergraduate researchers. **Essential Functions & Duties** - Familiarity with OpenMolcas and CASSCF - Programming experience in Fortran, Python, C/C++, or related languages is preferred. - Supervise and mentor students, interns, and research assistants involved in field and laboratory w