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PhD Studentship in Computational Chemistry: A Robust Tool for Speciation of Nuclear Waste: Emission Spectra from First Principles

The University of Manchester

Qualification Type: PhD
Location: Manchester
Funding for: UK Students, EU Students
Funding amount: Covers tuition and stipend
Hours: Full Time
Placed On: 21st January 2019
Closes: 21st April 2019

Supervisor: Dr Nicholas Chilton, School of Chemistry

Co-supervisor: Dr Louise Natrajan



Energy sustainability is one of the most pressing scientific and socio-economic problems facing the world today. Generating power from nuclear fission offers great opportunities to relinquish our reliance on fossil fuels, however there is an urgent need to address the waste streams from these processes. A significant proportion of legacy waste resides in environments with unknown chemistry, and thus a prerequisite of treatment and/or storage solutions is identification of the actinide (An) species that exist in solution, in the solid-state or sorbed onto immobile phases. Emission spectroscopy is an ideal technique for the characterisation of An species as it is non-invasive, portable and cheap. However, there is currently no robust protocol for converting the structure of emission bands into information on the coordination environment of the metal ion(s), and thus emission spectroscopy has not found widespread application in this context.

This project aims to build a library of optical fingerprints for An molecular fragments, including those important in the environment, using computational methods (post-Hartree-Fock methods such as CASSCF and DMRGSCF), and to use these model spectra to deconvolute experimental emission data to reveal the speciation of nuclear waste. The project will initially focus on U and Np compounds in a range of oxidation states, and extend to Pu towards the end of the project. The successful candidate will: (i) learn the CASSCF and DMRGSCF methods and how to determine the electronic structure of An complexes, (ii) calculate emission spectra for An species using different structural approximations, (iii) benchmark computational results by modelling experimental emission data collected in the group of Dr Natrajan, and (iv) aid in developing a method for deconvolution of multi-component experimental emission spectra.

Funding and Availability

This position is funded by The University of Manchester for 3 years from September 2019, covering tuition and stipend. It is open to UK/EU citizens only.


Candidates should have, or be expect to obtain, a first class or upper-second class Masters-equivalent degree, specialising in Chemistry. Experience of computational chemistry, especially in wavefunction-based methods, would be advantageous, although training will be provided. You should be capable of working under your own initiative and working within a small research team, so excellent communication and organisational skills are also required.

Please submit a cover letter and CV with your application. The cover letter should describe your research interests and motivation for the proposed project in a short paragraph. For more information, see:

The School is committed to Athena SWAN principles to promote diversity in science; the School’s website documenting activity in this area can be found at:

The University will actively foster a culture of inclusion and diversity and will seek to achieve true equality of opportunity for all members of its community.

Further Reading

Natrajan, Coord. Chem. Rev., 2012, 256, 1583-1603.

Hashem et al., RSC Advances, 2013, 3, 4350-4361.

Redmond et al., Dalton Trans., 2011, 40, 3914-3926.

Bradshaw et al., IOP Conf. Ser.: Mater. Sci. Eng., 2010, 9, 012047

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