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 work.
- Prepare and publish findings in peer-reviewed scientific journals and present research at national and international conferences.
Required Experience & Education
- PhD in Chemistry or related field.
- Experience in computational and theoretical chemistry.
- Excellent written and oral communication skills, with the ability to work both independently and collaboratively in an interdisciplinary research environment.
Preferred Experience & Education
- Experience in relativistic quantum chemistry
- Experience in code development
Salary range: $68,381-$75,498
Location: Woods Hole, MA, USA
