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) in Dr. Motta's Theoretical Chemistry and Biogeochemistry group. 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 couple, radical-pair dynamics, and magnetic isotope effects.

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 nonadiabatic molecular dynamics.

The developed methods will be applied to magnetic isotope effects in photochemical reactions of small orgnomercury 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. This project is in collaboration with Prof. Jochen Autschbach's group at SUNY Buffalo.

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.

EEO Statement

Woods Hole Oceanographic Institution (WHOI) provides equal employment opportunities to all employees and applicants for employment and prohibits discrimination and harassment of any type without regard to race, color, religion, age, sex, national origin, disability status, genetics, protected veteran status, sexual orientation, gender identity or expression, or any other characteristic protected by federal, state or local laws.

It is unlawful in Massachusetts to require or administer a lie detector test as a condition of employment or continued employment. An employer who violates this law shall be subject to criminal penalties and civil liability.