Postdoctoral Investigator Relativistic Quantum Chemistry and Nonadiabatic Dynamics

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 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