Current Group

Anthony J. H. M. Meijer: Group leader

Apart from the usual duties associated with being a Professor of Theoretical Chemistry, I am also actively working on the tunnelling of hydrogen atoms in hydroxycarbenes with Prof. dr. Mathias Schäfer of the University of Cologne

Barry T. Pickup: Emeritus Professor

Currently, I am undertaking research in the general area of conduction in molecular materials in collaboration with Prof. P. Fowler (UoS)

Dr. Christopher Parks: Post Doctoral research (joint with the Blakey group)

Currently I am undertaking a research associate post in the department of mechanical engineering looking into the computational modelling of the chemistry of aviation fuel degradation.  Essentially this involves running computer simulations to more accurately model the autooxidation processes involved in the early stages of combustion.  The work employs the use of a reaction mechanism generator (RMG) developed at MIT and is complemented with quantum calculations.  

Matthew Dwyer: PhD Student  (joint with the Blakey group)

I’m investigating the role that an aviation fuels chemistry has on its thermal stability, using computational chemistry and engineering scale experiments. When the fuel is heated it undergoes rapid oxidation through radical reaction pathways, which represent a challenge to modelling using computational techniques, due to their intrinsic multi-reference nature. To combat this we use a mixture of DFT and multi-reference methods, coupled with experimental investigations, to provide insight into these problem.

Heather Carson: PhD Student  (joint with the Weinstein group)

My research involves investigating electron transfer in transition metal complexes through theoretical calculations. The complexes I model are currently being investigated experimentally by the Weinstein group, and together the aim is to understand the excited state dynamics of our complexes with the idea of controlling the electron transfer through the excitation of specific vibrations.  

Yousef Sadat: PhD Student (joint with the Blakey & Alborzi groups)

My research is about mechanism generation for jet fuel autoxidation reactions occurring at the airplane engine during combustion. I’m essentially investigating the effect of trace materials such as metals, Sulphur and Nitrogen compounds on the thermal stability of aviation fuels. I use quantum chemistry and thermodynamic principles to model the behavior of jet fuel in real combustion conditions and validate them by doing experiments with thermal stability testing rigs such as Petrooxy, JFTOT and HiReTS.  

Adam Hill: PhD Student (joint with the Hill group)

Previous research in the group has investigated charge-separated transition metal systems that act analogously to natural photosynthesis and are a promising step towards cleaner energy. To improve these systems it is necessary to carry out dynamics calculations through the exploration of potential energy surfaces (PESs). However the process of building these requires many DFT calculations and a lengthy fitting process. In more recent years the field of chemistry has seen Neural Networks applied to an ever growing variety of computational problems. We aim to use these same methods to determine a computationally cheaper method of building PESs, and to take a vital step towards the AI design of transition metal complexes as energy systems.

Reetu. : PhD Student

My research is about the study of heterogeneous reaction of radicals and molecules at low temperature in the ISM which lead to the formation of complex organic molecules (COMs). This involves the study of potential energy surface (PESs) to get qualitative and quantitative information about these reaction using quantum dynamics calculations.

Qianyun Wu : Erasmus Student

My project based on using software Gaussian09 (and its graphical user interface GaussView) to calculate the optimal geometry, vibrational frequencies and energy of molecules. It consists of two elements. The first one is to examine whether the old calculation methods are suitable for a particular new system. The second one is to explore and develop a new method for doing these calculations by amending the one that already appeared in the literature. My calculations used the Grignard reaction on the cycloaddition product of 9-methoxyethyl anthracene and N-substituted maleimides as the test system.

Anna Leathard : MChem Student

My research involves computationally modelling the two heme units in cytochrome bc1 in order to help understand what is happening on photo-excitation. Experimental research by the Chauvet group showed that the two different heme groups behaved differently when excited by an ultrafast laser. A theory for why one heme did not behave as predicted is that photo-oxidation occurs, and so the aim of my project is to hopefully elucidate if photo-induced oxidation is a favourable process for this heme, and so corroborate or contradict this theory.

Chloe Tingle : MChem Student

For my project I am modelling a series of potential DNA-binders based on iridium, ruthenium and rhenium. Their suitability as DNA light switches and sensitizers for photodynamic therapy will be investigated by considering their transition types, energies and charge distributions.

Katy Ward : MChem Student

For my project I will model iridium based photosensitisers to be used in photodynamic therapy (PDT). Current photosensitisers absorb blue light which cannot penetrate tissue deeply, limiting their use. I will investigate the effects of adding electron donating and withdrawing substituents on these photosensitisers, with the aim of shifting their absorption to a more clinically appropriate wavelength.