TN Thomas C. Nicholas

curriculum vitae

computational materials scientist working on disordered framework materials, total scattering, structural complexity, and machine-learned interatomic potentials

Current position

FWO Junior Postdoctoral Fellow

Center for Molecular Modelling, Ghent University · Oct 2025–present

Atomistic modelling of stimuli-responsive hybrid framework materials, with a focus on total scattering, disorder, local structure, and machine-learned interatomic potentials.

Previous position

BOF Postdoctoral Fellow

Center for Molecular Modelling, Ghent University · Oct 2024–Sep 2025

Education

DPhil in Inorganic Chemistry

Worcester College, University of Oxford · Oct 2020–Aug 2024

Thesis: Characterising and understanding the microscopic structure of amorphous materials. Supervised by Prof. Volker L. Deringer and Prof. Andrew L. Goodwin FRS.

MChem in Chemistry, First Class Honours

Jesus College, University of Oxford · Oct 2016–Jul 2020

Research projects spanning metal–ammonia solutions, neutron total scattering, machine learning, and structural coarse-graining.

Research interests

My research combines atomistic simulation, scattering experiments, and machine learning to understand structural disorder in framework materials. Current interests include:

  • machine-learned interatomic potentials for flexible and disordered materials;
  • total-scattering-constrained modelling of local structure;
  • amorphous and glassy metal–organic frameworks;
  • orientational disorder, strain coupling, and frustrated flexibility in MOFs;
  • topological and geometric descriptors for crystalline and amorphous frameworks.

Selected awards and funding

  • FWO Junior Postdoctoral Research Fellowship, Ghent University · 2025–present
  • Your Researcher and Innovator Conference Grant, COST Action CA22147 · 2025
  • BOF Postdoctoral Research Fellowship, Ghent University · 2024–2025
  • Keith Prout Crystallography Fund Award, University of Oxford · 2023
  • Condensed Matter and Materials Physics Summer Research Project Bursary, UCL · 2019
  • Woodward Prize for meritorious work in Chemistry, Jesus College, Oxford · 2019
  • Academic Scholarship, Jesus College, Oxford · 2017–2020

Teaching and supervision

  • Teaching assistant, Modelling and Engineering of Nanoscale Materials, Ghent University · 2025–2026
  • Day-to-day mentor and counsellor for master’s thesis students, Ghent University · 2024–2026
  • Lecturer in Chemistry and Mathematics, Oriel College and St Anne’s College, University of Oxford · 2021–2023
  • Co-supervision of MChem research students, University of Oxford · 2020–2023
  • Chemistry undergraduate admissions interviewer, University of Oxford · 2021–2023
  • Computational undergraduate laboratory demonstrator, University of Oxford · 2020–2021

Selected presentations

  • 6th European Conference on Metal–Organic Frameworks and Porous Polymers, Crete · Sep 2025
  • Invited talk, 34th European Crystallography Meeting, Padova · Aug 2024
  • Materials seminar, ETH Zürich · Dec 2024
  • Spring Meeting of the Condensed Matter Section and DPG Annual Conference, Berlin · Mar 2024
  • STFC ISIS and Diamond Light Source Winter Crystallography Meeting, Oxford · Nov 2023
  • 8th (+1) Reverse Monte Carlo Conference, Budapest · Sep 2023
  • 26th Congress of the International Union of Crystallography, Melbourne · Aug 2023
  • 8th International Conference on Metal–Organic Frameworks and Open Framework Compounds, Dresden · Sep 2022

Research experience

  • Developed machine-learned interatomic potentials using GAP, ACE, and MACE frameworks.
  • Generated DFT reference data using CP2K and VASP for modelling phase transitions in complex materials.
  • Performed single-crystal total-scattering experiments for diffuse-scattering measurements at the ESRF.
  • Developed refinement software for big-box modelling of amorphous materials using total-scattering data and force-field constraints.
  • Built automated workflows for coarse-graining and back-mapping inorganic and hybrid framework structures.
  • Synthesised and characterised metal–organic frameworks using hydrothermal synthesis, PXRD, and SCXRD.
  • Synthesised and characterised metal–ammonia solutions using cryogenic techniques, neutron total scattering, SQUID magnetometry, and muon spin resonance.

Technical skills

Languages: Python, Fortran, C++, Julia

Simulation and electronic-structure codes: CASTEP, CP2K, LAMMPS, ORCA, VASP

Libraries and tools: NumPy, ASE, pymatgen, QUIP, pacemaker, PyTorch, MACE

High-performance computing: LUMI, VSC, ARC Oxford, YOUNG UCL, ARCHER2

Profiles and contact