curriculum vitae

FWO Junior Postdoctoral Fellow

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

Developing multiscale theories of reversible phase transitions in responsive metal–organic frameworks, connecting microscopic interactions, structural disorder, and dynamics to macroscopic behaviour. Since moving to Ghent, I have broadened my modelling toolkit from atomistic simulation and structural refinement to electronic-structure theory, Monte Carlo and path-integral methods, effective Hamiltonians, and continuum descriptions, with increasing emphasis on choosing models, ensembles, and sampling methods appropriate to the observable and scale of interest. This work is closely integrated with X-ray and neutron scattering, including total scattering and quasielastic neutron scattering.

BOF Postdoctoral Fellow

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

Initiated the postdoctoral research programme subsequently supported by my FWO Junior Postdoctoral Fellowship.

DPhil in Inorganic Chemistry

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

Thesis: Characterising and understanding the microscopic structure of amorphous materials.
Developed physically informed approaches for interpreting total-scattering data from amorphous calcium carbonate and amorphous zeolitic imidazolate frameworks. My work progressed from improving reverse Monte Carlo refinement using empirical interaction models, to relating structural complexity to coarse-grained descriptions of effective interactions, and finally to developing machine-learned interatomic potentials capable of modelling network rearrangements and reconciling atomistic structure, topology, and experimental scattering.
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, establishing an early interest in connecting microscopic models with experimentally observable structure and phase behaviour.

1. T. C. Nicholas, D. F. Thomas du Toit, L. A. M. Rosset, D. M. Proserpio, A. L. Goodwin, V. L. Deringer. The structure and topology of an amorphous metal–organic framework. arXiv (2025).
2. P. M. Maffettone, W. J. K. Fletcher, T. C. Nicholas, V. L. Deringer, J. R. Allison, L. J. Smith, A. L. Goodwin. When can we trust structural models derived from pair distribution function measurements? Faraday Discussions 255, 311–324 (2025).
3. T. C. Nicholas, A. E. Stones, A. Patel, F. M. Michel, R. J. Reeder, D. G. A. L. Aarts, V. L. Deringer, A. L. Goodwin. Geometrically frustrated interactions drive structural complexity in amorphous calcium carbonate. Nature Chemistry 16, 36–41 (2024).
4. E. G. Meekel, T. C. Nicholas, B. Slater, A. L. Goodwin. Torsional flexibility in zinc–benzenedicarboxylate metal–organic frameworks. CrystEngComm 26, 673–680 (2024).
5. Z. Faure Beaulieu, T. C. Nicholas, J. L. A. Gardner, A. L. Goodwin, V. L. Deringer. Coarse-grained versus fully atomistic machine learning for zeolitic imidazolate frameworks. Chemical Communications 59, 11405–11408 (2023).
6. T. C. Nicholas, E. V. Alexandrov, V. A. Blatov, A. P. Shevchenko, D. M. Proserpio, A. L. Goodwin, V. L. Deringer. Visualization and quantification of geometric diversity in metal–organic frameworks. Chemistry of Materials 33, 8289–8300 (2021).
7. T. C. Nicholas, T. F. Headen, J. C. Wasse, C. A. Howard, N. T. Skipper, A. G. Seel. Intermediate range order in metal–ammonia solutions: pure and Na-doped Ca–NH₃. Journal of Physical Chemistry B 125, 7456–7461 (2021).
8. T. C. Nicholas, A. L. Goodwin, V. L. Deringer. Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining. Chemical Science 11, 12580–12587 (2020).

Links and publication details →

• NEPHEWS User Twinning Scheme experimental access award, ISIS Neutron and Muon Source · 2026
• FWO Junior Postdoctoral Fellowship, Ghent University · 2025–present
• Young Researcher and Innovator Conference Grant, COST Action CA22147 · 2025
• BOF Postdoctoral 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

• Co-supervisor of PhD student, Ghent University · from Sep 2026
• PhD thesis examiner, Ghent University · 2026
• Teaching assistant, Modelling and Engineering of Nanoscale Materials, Ghent University · 2025–present
• 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
• Chemistry undergraduate admissions interviewer, University of Oxford · 2021–2023
• Co-supervision of MChem research students, University of Oxford · 2020–2023
• Computational undergraduate laboratory demonstrator, University of Oxford · 2020–2021

• Past, Present and Future of Reverse Monte Carlo Modeling, Bad Honnef · Jul 2026
• Invited talk, Complex Order 2026, Oxford · Mar 2026
• 6th European Conference on Metal–Organic Frameworks and Porous Polymers, Crete · Sep 2025
• Invited talk, Materials Seminar, ETH Zürich · Dec 2024
• Invited talk, 34th European Crystallography Meeting, Padova · Aug 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

• Developed machine-learned interatomic potentials using GAP, ACE, GrACE, and MACE for structurally complex materials and phase transitions.
• Performed first-principles electronic-structure calculations and molecular dynamics using CP2K, FHI-AIMS, VASP, CASTEP, and ORCA.
• Used path-integral molecular dynamics to investigate nuclear quantum effects, phase behaviour, and microscopic structure.
• Developed atomistic, coarse-grained, and continuum descriptions to connect microscopic dynamics with collective and macroscopic materials behaviour.
• Designed, performed, and interpreted neutron and X-ray scattering experiments, including total scattering, diffuse scattering, and QENS.
• Developed refinement software for large-box modelling of amorphous materials using total-scattering data and physically informed 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 scattering, SQUID magnetometry, and μSR.

Theory and simulation: density-functional theory, path-integral molecular dynamics, classical molecular dynamics, machine-learned interatomic potentials, structural refinement, coarse-graining, and continuum modelling.

Electronic-structure and simulation software: CASTEP, CP2K, FHI-AIMS, VASP, ORCA, LAMMPS, i-PI.

Machine learning and atomistic modelling: GAP/QUIP, ACE/pacemaker, GrACE/tensorpotential, MACE, PyTorch, ASE, pymatgen.

Experimental methods: neutron and X-ray total scattering, diffuse scattering, QENS, PXRD, SCXRD, SQUID magnetometry, and μSR.

Programming: Python, Fortran, C++, Julia.

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

Email: thomas.nicholas@ugent.be
Google Scholar: Thomas C. Nicholas
ORCID: 0000-0003-1333-0052
GitHub: github.com/tcnicholas