Total scattering
Using neutron and X-ray total scattering to probe local and intermediate-range order in systems where crystallography does not give the full picture.
Atomistic modelling · total scattering · hybrid frameworks
Thomas C. Nicholas
I am an FWO Junior Postdoctoral Fellow at Ghent University’s Center for Molecular Modelling, working on disorder, flexibility, and stimuli-induced structural change in hybrid framework materials.
I combine neutron and X-ray total scattering, atomistic modelling, reverse Monte Carlo-style refinement, and machine-learned interatomic potentials to understand how local structure gives rise to the behaviour of disordered, amorphous, and flexible materials.
Research
My work focuses on the relationship between local structural disorder and macroscopic materials behaviour. The common thread is the construction of atomistic models that are both chemically credible and experimentally constrained.
Machine-learned interatomic potentials
Developing and applying MLIPs to model flexible, disordered, and amorphous materials beyond the reach of routine first-principles calculations.
Framework disorder
Understanding how orientational disorder, lattice strain, guest loading, and amorphisation shape the behaviour of MOFs and related materials.
Selected work
- Geometrically frustrated interactions drive structural complexity in amorphous calcium carbonate
- Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining