Members

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 Professor Dr Mathias Schäfer of the University of Cologne.

Email: a.meijer@sheffield.ac.uk

Barry T Pickup: Emeritus professor

Currently, I am undertaking research in the general area of conduction in molecular materials in collaboration with Professor P Fowler (University of Sheffield)

Patrick W Fowler: Emeritus professor

Currently I am undertaking research on theory, computation and modelling of aromaticity, molecular conduction, and topics in chemical graph theory, with collaborators in Canada, Malta, Slovenia, Cambridge, Edinburgh, and Sheffield (Prof. Barry Pickup).

Dr Charlie Adams 

As a visiting researcher I am investigating the role that heterocyclic sulfur compounds lead to deposits within jet fuel systems. A key component of this work is finding transition states for coupling reactions. Eventually, thermochemical and kinetic data calculated from this work will be used to build predictive mechanisms to help design more fuel efficient engines. 

Lucy Piekarska (joint with the Hill group)

My research involves investigation into artificial photosynthetic donor-bridge-acceptor (DBA) complexes. Using these complexes in real world applications requires a thorough understanding of the electron transfer (ET) mechanisms involved to ultimately allow us to improve their efficiency.

In particular, intramolecular coupling has been seen to lead to subsequent shutdown of certain pathways. Computational methods will be used to build potential energy surfaces of such ET mechanisms for DBA complexes. Moreover, I will be using machine learning to increase the efficiency of my investigations. 

Yousef Sadat (joint with the Alborzi group)

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 behaviour 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 (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

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.

Corinne Hatton

My research is focussed on investigating electron transfer in Cu(I) complexes, with conjugated nitrogen and phosphorus ligands, through theoretical calculations. Some of these complexes have been experimentally investigated by the Weinstein group. 

The main aim of this research is to determine the link between photophysical properties and how electron donating or electron withdrawing these ligands are, to hopefully design a Cu(I) complex for water purification, building on previous work using ruthenium complexes.