A PhD position is currently available in the group, entitled Towards a general understanding of actinide covalency. this project will look to employ electronic structure calculations and electron-density based analysis methods to better understand the nature of chemical bonding between the actinides and common ligating species.
There are no systematic studies of covalency spanning a broad range of both actinide and coordinating species. Synthetic and spectroscopic challenges make this a near-impossible experimental task but careful choice of complexes makes this a viable target for quantum chemical simulations. Of particular interest to this project
are complexes possessing pseudo-D2h (or higher) point group symmetry for which there is structural precedent. The complexes to be considered span actinide interactions with the first three rows of the group 14 – 17 elements, representing the overwhelming majority of actinide bonding interactions reported in the literature. The project will involve the evaluation of electronic structures at both density functional and post Hartree-Fock levels of theory and subsequent analysis using a variety of density-based analysis techniques. Close collaboration with experimental researchers is expected. Further details of the project are available from Andy upon request.
Funding is available to UK/EU nationals and will cover fees at the UK/EU rate plus the standard maintenance stipend (£14,777 for 2018/19). It should be noted that potential funding for this position will be awarded competitively when applications across a range of available projects in the Department are evaluated. Please direct informal enquiries to Andy via email.
We always have both fundamental and applied projects available, and welcome applications from self-funded students or from students seeking external funding. We will provide training in all relevant aspects of computational chemistry and subsequent analysis and can tailor project to suit the skills and attributes of potential applicants. Contact Andy using the form below for more information.