Postdoctoral Investigator - Relativistic Quantum Chemistry and Nonadiabatic Dynamics

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 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 Additional Job Requirements Salary Range: $68,381-$75,498 The salary range provided for this position reflects the expected minimum and maximum base pay for new hires. Actual compensation will be determined based on factors such as relevant skills, experience, and qualifications, as well as internal equity and market conditions. In addition to base salary, eligible employees also receive a comprehensive benefits package. Application Materials Applicants should submit: 1) A cover letter describing research interests and relevant experience; 2) Curriculum vitae; and 3) Contact information for three references. WHOI accepts applications on a rolling basis - applications will be reviewed as they are received, and we encourage you to submit your application as soon as possible to ensure full consideration. While we will continue to review applications until the position is filled, and early applicants may have an advantage in the selection process. 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