PhD in Chemical Physics

The Department of Physics is located in the AlbaNova University Center and has approximately 240 employees, 250 students at undergraduate level and 70 graduate students./nSubject area: Chemical Physics/nLight-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./nTheoretical 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./nYou will be supervised by Michael Odelius at the division of Chemical Physics. 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.