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Computational f Element Chemistry

   Department of Chemistry

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  Prof N Kaltsoyannis  Applications accepted all year round  Self-Funded PhD Students Only

About the Project

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.


“Adsorption of U(VI) on stoichiometric and oxidised Mackinawite; a DFT Study” by Naomi. E. R. Ofili, Adam Thetford and Nikolas Kaltsoyannis. Environmental Science and Technology 54 (2020) 6792–6799.
“Emergence of the structure-directing role of f-orbital overlap-driven covalency” by Erli Lu, Saira Sajjad, Victoria Berryman, Ashley J. Wooles, Nikolas Kaltsoyannis and Stephen T. Liddle. Nature Communications 10 (2019) 1–10.
“Oxygen vacancy formation and water adsorption on reduced AnO2 {111}, {110} and {100} surfaces (An = U, Pu); a computational study” by Joseph P. W. Wellington, Bengt E. Tegner, Jonathan Collard, Andrew Kerridge and Nikolas Kaltsoyannis. Journal of Physical Chemistry C 122 (2018) 7149–7165.
“Uncovering the origin of divergence in the CsM(CrO4)2 (M = La, Pr, Nd, Sm, Eu; Am) family through examination of the chemical bonding in a molecular cluster and by band structure analysis” by Shane S. Galley, Alexandra A. Arico, Tsung-Han Lee, Xiaoyu Deng, Yong-Xin Yao, Joseph M. Sperling, Vanessa Proust, Julia S. Storbeck, Vladimir Dobrosavljevic, Jennifer N. Neu, Theo Siegrist, Ryan E. Baumbach, Thomas E. Albrecht-Schmitt, Nikolas Kaltsoyannis and Nicola Lanatà. Journal of the American Chemical Society 140 (2018) 1674–1685
“Seventeen coordinate actinide helium complexes” by Nikolas Kaltsoyannis. Angewandte Chemie International Edition 56 (2017) 7066–7069.

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