I am a doctoral researcher in the Computational Chemistry, Biomaterials and Interfaces modelling group as part of the school of Food Science & Nutrition. My skills lie primarily in theoretical/computational chemistry. I graduated from Cardiff University with an MChem (1st class, Hons). During my time at Cardiff, my research focussed on the implementation of multireference strategies (XMS-CASPT2) and non-adiabatic molecular dynamics to study photodissociation phenomena. My current research at the University of Leeds takes a more applied stance and involves the investigation of key chemical interactions between bacterial biofilm extracellular matrices and novel antimicrobial molecules elucidated through plane-wave pseudopotential Density Functional Theory used synergistically with ab initio molecular dynamics. This will help us determine the chemistry, or particular molecular functionality, that facilitates a given molecule disrupting, or diffusing through, matrix architecture.
My research interests involve the application of quantum chemical calculations to study problems spanning the fields of photochemistry and bacterial biofilm extracellular matrices (ECM).
Bacterial biofilms are a cause of persistent infection and to understand how to eradicate them one must first understand the how ECM structures are bonded. Chemical bonding is a quantum mechanical process and quantum chemical calculations are required to fully understand the nature of a chemical bond. Moreover, understanding whether ECM architecture can be disrupted requires the ability to simulate a reaction that encompasses a change in bonding environment. These are granted through the application of plane-wave pseudopotential Density Functional Theory (DFT) used synergistically with ab initio molecular dynamics (AIMD). In this circumstance my interests involve application of DFT, due to it’s grander scalability allowing for the treatment of larger systems (i.e. larger ECM networks) compared to wavefunction based quantum chemical calculations, and AIMD to search for novel antimicrobial molecules.
When studying a photochemical problem, you are dealing with a strongly correlated system and reaction that is proceeding over a manifold of different electronic states other than the ground-state. In this circumstance, my interests involve the implementation of mulitreference approaches and non-adiabatic molecular dynamics to study the photochemical decay process.
- MChem (1st class, Hons)