Deadline 29 September 2023. Apply at this link:

PhD student in Theoretical Chemical Physics at the Department of Physics, Stockholm University.

The photochemistry of energy-rich azides (R-N=N=N) shows a great diversity in organic synthesis and in the important field of click chemistry, which was awarded the Nobel prize in Chemistry 2022. The nature of the populated excited state opens pathways to different reaction intermediates and the rate of formation of photoproducts can be detected in time-resolved experiments. However, the precise determination of short-lived species and how they are formed often remains elusive and ambiguous. A broad spectrum of advanced quantum chemical calculations and molecular dynamics simulations in excited states and in solutions will be used to reach unprecedented mechanistic insight into non-adiabatic transitions between different reaction intermediates with varying spin states in solution. The aim is to facilitate rational design of selective photochemical synthesis, in industrial and pharmaceutical applications.

We seek to recruit a candidate for a PhD position working on new approaches for spectrum simulations with state-of-the-art quantum chemistry. The work will focus on the development of ab initio calculations of x-ray spectra for the study of the electronic structure and photo-induced processes. You will work both with existing software and develop code. The training is focused on theoretical studies, but the project is based on a close collaboration with leading experimental groups, developing , in particular time-resolved, X-ray spectroscopy.

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 small molecules to realistic simulations of electrolyte solutions and photovoltaic materials. New approaches for spectrum simulations are developed with state-of-the-art quantum chemistry, and in particular dynamical effects on chemical and electronic processes are investigated. For more information about the research group, the project, recent publications and the funding agency, see: 

Supervisor's university web page
Project web page in national database