Scholarship for PhD in Theoretical Chemistry/ Chemical Physics

The candidate will prepare a PhD thesis within the framework of a project entitled "From orbital imaging to molecular quantum similarity in momentum space" (financial support by the Fund for scientific Research _ Flanders and the University of Hasselt). The first goal of the project is to develop and apply theoretical methods for quantitative interpretations of advanced “orbital imaging” experiments employing Electron Momentum Spectroscopy (EMS), taking into into account conformational mobility as well as electron correlation and relaxation - EMS is a powerful technique which enables straightforward determinations of orbital momentum densities from an angular analysis of electron-impact ionization & scattering cross-sections. A second aspect of the project pertains to the calculation from these densities of new criteria of molecular similarity, of relevance for the pharmaceutical industry, and of efficient descriptors of the chemical reactivity, in collaboration with the division of quantum chemistry at the University of Ghent (Prof. P. Bultinck). This proposed research project is a continuation of a PhD thesis that has been awarded by the International uni0n of Pure and Applied Chemists.