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Dr Mark Sims

Assistant Professor

Department: Applied Sciences

Mark Sims

Mark Sims is a Senior Lecturer in Computational Chemistry in the Department of Applied Sciences.

He graduated with an MChem degree from the University of York in 2011, where he also obtained his PhD. He was appointed a Postdoctoral Research Associate with the groups of Dr. John Moore and Prof. John Goodby in 2015, working on combining experimental and computational studies of ordered systems, primarily dye-doped liquid crystals, in order to develop design methods to aid in identifying synthetic targets. In 2017 he was appointed to his current role at Northumbria University.

Campus Address

NB138, Northumberland Building
Northumbria University
Newcastle upon Tyne

Research group 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
  • 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
  • Considerations in the determination of orientational order parameters from X-ray scattering experiments, Sims, M., Abbott, L., Richardson, R., Goodby, J., Moore, J. 2 Jan 2019, In: Liquid Crystals
  • Iridium(iii) complexes of 1,2,4-triazines as potential bioorthogonal reagents: metal coordination facilitates luminogenic reaction with strained cyclooctynes, Kozhevnikov, V., Deary, M., Mantso, T., Panayiotidis, M., Sims, M. 11 Dec 2019, In: Chemical Communications
  • Shape segregation in molecular organisation: a combined X-ray scattering and molecular dynamics study of smectic liquid crystals, Sims, M., Abbott, L., Goodby, J., Moore, J. 14 Oct 2019, In: Soft Matter
  • Guest–host systems containing anthraquinone dyes with multiple visible transitions giving positive and negative dichroic order parameters: an assessment of principal molecular axes and computational methods, Sims, M., Mandle, R., Goodby, J., Moore, J. 21 Oct 2017, In: Liquid Crystals
  • Photoswitching of Dihydroazulene Derivatives in Liquid-Crystalline Host Systems, Petersen, A., Jevric, M., Mandle, R., Sims, M., Moore, J., Cowling, S., Goodby, J., Nielsen, M. 11 Apr 2017, In: Chemistry - A European Journal

  • Matthew Stebbings Computational Targeting of Dye Compounds for Optical and Electrochemical Analysis Start Date: 01/10/2022
  • Kristian Poll Simulation of Advanced Materials with Atomic Resolution: Atomistic Modelling of Smectic Liquid Crystal Mesophases Start Date: 01/10/2018 End Date: 02/06/2023

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