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Joe Gilkes

PhD Title: Predicting long-term materials ageing using reaction discovery and machine learning

PhD Supervisors: Scott Habershon, Reinhard Maurer


I studied Chemistry here at the University of Warwick, graduating with a 1st Class BSc in 2020. I have also completed a URSS project in the group of Reinhard Maurer during the summer of 2019, which looked at computational modelling of gold clusters on a diamond (110) surface. This allowed me to gain some experience with research and to decide that it was a path I'd like to pursue further with my PhD with HetSys.

Research Interests

I am currently investigating novel methods for chemical reaction path and transition state finding, alongside machine learned accelerations for existing methods, in hopes of developing a new method for fast transition state searches. In the near future, I also hope to undertake a study into the usability of current DFTB+ parametrisations for studies on siloxane-based materials, in order to inform potential future work on developing neural network-enhanced parametrisation sets.