Structural Chemistry and Chemical Dynamics

The rational design of biological molecules and novel materials requires a fundamental understanding of precise nanoscale structure and probing the dynamics of molecular processes.

Structural chemistry allows the tailored design, synthesis and characterisation of materials with novel magnetic, electronic and (photo)catalytic properties. Experimental and theoretical investigations of chemical dynamics provide insight into crystal engineering, geological processes, supramolecular self-assembly.

Research in this theme utilises a range of characterisation techniques including NMR, EPR, diffraction (X-ray, electron and neutron), laser spectroscopy, mass spectrometry, electron microscopy, surface analysis (STM, AFM, NEXAFS, XPS) complemented by state-of-the-art computational methods. These tools are capable of high spatial or temporal resolution allowing the precise characterisation of the structure of biological molecules and novel materials and the dynamics of molecular transformations and materials processing.

Research aims to link the function of molecules and materials with structure. Rational design of new structures with novel properties is targeted with applications in areas such as fuel cells, batteries, catalysis, solar cells, magnetic materials. Research into the dynamics of chemical processes contributes crucially in optimising charge transport in materials and photocatalysis, in self-assembly at surfaces and in the crystallisation of pharmaceuticals.

At EaStCHEM, our particular research strengths in Structural Chemistry and Chemical Dynamics are in the areas of:

  • In-operando studies
  • Diffraction techniques
  • Spectroscopic characterisation
  • Electron Microscopy
  • Surfaces and interfaces
  • Theory and computation
  • Ultrafast imaging and spectroscopy
  • Reaction dynamics
  • Magnetic molecules and materials
  • Electrochemistry
  • Structural biology
  • Crystallisation

Research Theme Contact

EaStCHEM

Details of Structural Chemistry and Chemical Dynamics research at our EaStCHEM partner St Andrews can be found on their website at the link below.

Long range electronic phase separation in CaFe3O5K. H. Hong, A. M. Arevalo-Lopez, J. Cumby, C. Ritter and J. P. AttfieldNature Communications, 2018, 9, 2975.

Ellipsoidal analysis of coordination polyhedraJ. Cumby and J. P. AttfieldNature Communications, 2017, 8, 14235.

Structure and Friction of Stearic Acid and Oleic Acid Films Adsorbed on Iron Oxide Surfaces in SqualaneM. Doig, C. P. Warrens and P. J. CampLangmuir, 2014, 30, 186-195.

Structural characterization of encapsulated ferritin provides insight into iron storage in bacterial nanocompartmentsD. He, S. Hughes, S. Vanden-Hehir, A. Georgiev, K. Altenbach, E. Tarrant, C. L. Mackay, K. J. Waldron, D. J. Clarke and J. Marles-WrighteLife 2016;5:e18972.

Directly probing spin dynamics in a molecular magnet with femtosecond time-resolutionJ. O. Johansson, J.-W. Kim, E. Allwright, D. M. Rogers, N. Robertson and J.-Y. BigotChem. Sci., 2016, 7, 7061. 

Imaging molecular motion: Femtosecond x-ray scattering of an electrocyclic chemical reactionM. P. Minitti, J. Budarz, A. Kirrander, J. Robinson, D. Ratner, T. J. Lane, D. Zhu, J. M. Glownia, M. Kozina, H. T. Lemke, M. Sikorski, Y. Feng, S. Nelson, K. Saita, B. Stankus, T. Northey, J. B. Hastings and P. M. WeberPhys. Rev. Lett., 2015, 114, 255501.

Protodeboronation of Heteroaromatic, Vinyl, and Cyclopropyl Boronic Acids: pH–Rate Profiles, Autocatalysis, and DisproportionationP. A. Cox, A. G. Leach, A. D. Campbell, G. C. Lloyd-JonesJ. Am. Chem. Soc. 2016, 138, 9145-9157.

Understanding the adsorption process of small molecules in ZIF-8 using high pressure crystallography and computational modellingC. L. Hobday, C. Woodall, M. Frost, K. Kamenev, T. Düren, C. A. Morrison and S. Moggach Nat. Commun. 2018, 9, 1429.

Pressure induced enhancement of the magnetic ordering temperature in rhenium(IV) monomersC. H. Woodall, G. A. Craig, A. Prescimone, M. Misek, J. Cano, J. Faus, M. R. Probert, S. Parsons, S. Moggach, J. Martinez-Lillo, M. Murrie, K. V. Kamenev and E. K. BrechinNature Communications 2016, 7, 13870.

Structural basis for sialic acid-mediated self-recognition by complement factor HB. S. Blaum, J. P. Hannan, A. P. Herbert, D. Kavanagh, D. Uhrín and T. StehleNature Chem. Biol., 2015, 11, 77–82.


Enhanced photoluminescence emission and thermal stability from introduced cation disorder in phosphorsC. C. Lin, Y.-T. Tsai, H. E. Johnson, M.-H. Fang, F. J. Yu, W. Z. Zhou, P. Whitfield, Y. Li, J. Wang, R.-S. Liu, J. P. Attfield, J. Am. Chem. Soc. 2017, 139, 11766-11770.

Angle-resolved photoelectron spectroscopy and scanning tunnelling spectroscopy studies of the endohedral fullerene Li@C60M. Stefanou, H. J. Chandler, B. Mignolet, E. Williams, S. A. Nanoh, J. O. F. Thompson, F. Remacle, R. Schaub and E. E. B. Campbell, Nanoscale, 2019, 11, 2668-2678.

Li@C60 as a multi-state molecular switchH. J. Chandler, M. S. Stefanou, E. E. B. Campbell and R. Schaub, Nature Communications, 2019, 10, 2283.

A DFT study of 2-aminopurine-containing dinucleotides: prediction of stacked conformations with B-DNA structureD. A. Smith, L. F. Holroyd, T. van Mourik and Anita C. JonesPhys. Chem. Chem. Phys., 2016, 18, 14691-14700.

Pore shape modification of a microporous metal-organic framework using high pressure: accessing a new phase with oversized guest moleculesS. C. McKellar, J. Sotelo, A. Greenaway, J. P.S. Mowat, O. Kvam, C. A. Morrison, P. A. Wright and S. A. Moggach, Chemistry of Materials, 2016, 28, 466.

Catalytic Enantioselective [2,3]-Rearrangements of Allylic Ammonium Ylides: A Mechanistic and Computational StudyT. H. West, D. M. Walden, J. E. Taylor, A. C. Brueckner, R. C. Johnston, P. H.-Y. Cheong, G. C. Lloyd-Jones, A. D. SmithJ. Am. Chem. Soc. 2017, 139, 4366-4375.

Enzyme Activity by Design: An Artificial Rhodium Hydroformylase for Linear AldehydesA. G. Jarvis, L. Obrecht, P. J. Deuss, W. Laan, E. K. Gibson, P. P. Wells and P. C. J. KamerAngew. Chem.-Int. Ed.  2017, 56, 13596-13600.  


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