Research in the Kaltsoyannis group focuses on the computational determination of the electronic structure and bonding in molecules and solids from all areas of the periodic table, with particular emphasis on compounds of the f elements. The tool we employ in these studies is quantum chemistry, based on density functional theory and ab initio theory. We are particularly interested in covalency in actinide molecules, and how it can be measured and calculated. We are also interested in small molecule/surface chemistry, both the adsorption of molecules such as water on the surfaces of actinide oxides, or of actinide molecules on naturally occurring mineral surfaces.
The subject of this PhD position will fall into these general areas, although the details will be discussed and agreed with the student prior to commencing research. The references below provide recent examples of topics of interest to the Kaltsoyannis research group.
Candidates are expected to hold (or be about to obtain) a minimum upper second class honours degree (or the overseas equivalent) in Chemistry, Physics, Materials or a related area / subject.