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.