PhD student in Chemical Physics: Quantum Chemical Simulations of Light-Induced Pathways

Project description

Subject area: Chemical Physics

Light-induced homolysis of earth-abundant metal-substrate complexes opens new catalytic pathways. Charge-transfer excitations in metal carboxylate complexes leads to homolysis of the carboxylate, release of carbondioxide, and formation of radicals active in pharmaceutical synthesis. The efficiency of the process needs to be improved, but knowledge about the mechanism is lacking. We want to investigate how the homolysis occurs and whether it is an ultrafast inner-sphere process near the metal ion or occurs at a later stage.

Theoretical simulations can unravel mechanistic details, which can facilitate design of sustainable synthetic protocols. Advanced quantum chemistry will be used to simulate photoexcitations and non-equilibrium dynamics populating different electronic states. To describe the complexes in solution prior to the photoexcitation and on longer time-scales afterwards, we will perform molecular dynamics simulations based on density functional theory. In addition, spectrum simulations will create a solid link to experiments for validation of theoretical models and predictions.

We seek a motivated and creative candidate with a strong collaborative mindset eager to learn new skills. The position offers opportunities for international collaborations, and international travel and conference presentations. You will be supported in developing your teaching and/or science communication skills. You will develop an understanding in quantum chemistry and simulation techniques to accurately model photo-induced chemical processes. You will be supervised by Michael Odelius at the division of Chemical Physics. The research interests in the Molecular Dynamics Quantum Chemistry group range from accurate quantum mechanical studies of molecules to realistic simulations of electrolyte solutions and energy materials. Atomic, Molecular and Complex Quantum System Physics is one of the leading research areas at Stockholm University and also an area at the Faculty of Science that have been selected to profile the University. The research at the Division of Chemical Physics spans over a wide range of experimental and theoretical projects.

For more information about the research group and the funding, see: www.su.se/english/profiles/odelius and www.vr.se/english/swecris.html#/project/2025-03596_VR.

Ref. No. SU FV-4661-25

Closing date: 2 March 2026

Complete information here