Thomas Nicholas
Hello! I’m Tom, a postdoctoral researcher at the University of Ghent investigating the stimuli-induced transition behaviour of hybrid frameworks. My approach involves atomistic modelling of materials informed by total scattering experiments. My project is hosted by Prof. Sven Rogge at the Center for Molecular Modelling.
I began my MChem degree at the University of Oxford in 2016. During the Summer of 2019, I was awarded a bursary for a research project at University College London, under the supervision of Dr. Andrew Seel. During this project, I investigated the structure of metal–ammonia solutions using neutron total scattering and structural modelling. Following this, I carried out my Master’s degree project under the supervision of Prof. Andrew Goodwin and Prof. Volker Deringer. In this project, I explored combining machine-learning techniques with structural coarse-graining and atom-density-based descriptors to visualise and quantify structural diversity in MOFs.
In 2020, I began my PhD in the Department of Inorganic Chemistry at the University of Oxford, supervised by Prof. Andrew Goodwin and Prof. Volker Deringer. My thesis focused on characterising and understanding the microscopic structure of amorphous materials.
During my PhD, I explored the modelling of amorphous materials by combining traditional refinement techniques, such as reverse Monte Carlo, with energy minimisations using state-of-the-art interatomic potentials. In this ‘hybrid’ way, it was possible to generate structural models that reproduce the experimental data, but are also ‘chemically sensible’. In the absence of any suitable interatomic potential, I developed and used machine-learned potentials. I then used these models to further our understanding of the amorphous forms, typically using coarse-grained representations in order to focus on the key components driving the structural complexity.