Dr Mark Sims

Research website.

My research primarily focusses on understanding self-assembly processes in ordered materials, and rationalising experimental trends in ordered systems using computational methods. A recent project has yielded novel insights into the structure of ferroelectric liquid crystals, specifically in the nature of the structural change at the SmC - SmA phase transition.

Additional research has also involved calculations to rationalise trends in reaction kinetics of novel bioorthogonal reagents in collaboration with Dr Valery Kozhevnikov, and calculating binding properties of ligands designed for actinide extraction in collaboration with Dr Frank Lewis.

See "Key Publications" below for further details.

• Please visit the Pure Research Information Portal for further information
• A density functional theory study of the structural preferences of Type B heteropentalene mesomeric betaines and their non-aromatic azacyclooctatetraene isomers, Bell, J., Sims, M., Stanforth, S. 12 Feb 2026, In: Journal of Heterocyclic Chemistry
• Evaluation of Multidentate Ligands Derived from Ethyl 1,2,4-triazine-3-carboxylate Building Blocks as Potential An(III)-Selective Extractants for Nuclear Reprocessing, Zaytsev, A., Distler, P., John, J., Wilden, A., Modolo, G., Sims, M., Lewis, F. 1 Jun 2025, In: ChemistryOpen
• Pyreno-1,2,4-triazines as multifunctional luminogenic click reagents, Alshaikh, H., Parsons, J., Askwith, G., Deary, M., Nicholson, C., Sims, M., Kozhevnikov, V. 28 Nov 2025, In: Organic & Biomolecular Chemistry
• A Modular Approach to Tuning Emissive N-Quinolyl Through-Space Charge Transfer States Using sp3-Scaffolds, Watson, J., Pollard, R., Sims, M., Etherington, M., Knowles, J. 14 Nov 2024, In: The Journal of Physical Chemistry B
• Annealing 1,2,4-triazine to iridium (III) complexes induces luminogenic behaviour in bioorthogonal reactions with strained alkynes, Cooke, L., Gristwood, K., Adamson, K., Sims, M., Deary, M., Bruce, D., Antoniou, A., Walden, H., Knight, J., Antoine-Brunet, T., Joly, M., Goyard, D., Lanoe, P., Berthet, N., Kozhevnikov, V. 7 Oct 2024, In: Dalton Transactions
• Catching up with tetrazines: coordination of Re(i) to 1,2,4-triazine facilitates an inverse electron demand Diels–Alder reaction with strained alkynes to a greater extent than in corresponding 1,2,4,5-tetrazines, Sims, M., Kyriakou, S., Matthews, A., Deary, M., Kozhevnikov, V. 21 Aug 2023, In: Dalton Transactions
• Stereoselective two-carbon ring expansion of allylic amines via electronic control of palladium-promoted equilibria, Mikan, C., Matthews, A., Harris, D., McIvor, C., Waddell, P., Sims, M., Knowles, J. 7 Jul 2023, In: Chemical Science
• Sub-layer rationale of anomalous layer-shrinkage from atomistic simulations of a fluorinated mesogen, Poll, K., Sims, M. 21 Jan 2022, In: Materials Advances
• An insight into de Vries behaviour of smectic liquid crystals from atomistic molecular dynamics simulations, Poll, K., Sims, M. 7 Oct 2020, In: Journal of Materials Chemistry C
• Exploring the Subtle Effect of Aliphatic Ring Size on Minor Actinide Extraction Properties and Metal Ion Speciation in Bis‐1,2,4‐Triazine Ligands, Zaytsev, A., Bulmer, R., Kozhevnikov, V., Sims, M., Modolo, G., Wilden, A., Waddell, P., Geist, A., Panak, P., Wessling, P., Lewis, F. 7 Jan 2020, In: Chemistry - A European Journal

• Matthew Stebbings Computational Targeting of Dye Compounds for Optical Analysis Start Date: 01/10/2022
• Matthew Stebbings Computational Targeting of Dye Compounds for Optical and Electrochemical Analysis Start Date: 01/10/2022 End Date: 17/10/2025