University of Edinburgh
Joseph Black Building
David Brewster Road
0131 650 4725
When experimental methods yield only partial results it is the role of theory to complete the story. The central aim of our research group is to exploit the synergistic relationship that exists between computation and experiment.
Research highlights include developing simulation techniques to model the response of condensed matter molecular systems upon exposure to light, heat and pressure. Specific examples include improved ways to model photochemical reactions in the condensed state, which aids the interpretation of time-resolved diffraction data. We also study the breathing behaviour of metal organic framework materials upon absorption of guest molecules.
We have a long-standing interest in proton transport phenomena, and have published work on biologically-relevant models and materials chemistry applications. Extensive work on developing new Debye-Waller factors to support anharmonic structure refinements in analysis of diffraction data has also been undertaken.
We are also working with Cytec Industries, Anglo American and Johnson Matthey to use computational modelling to increase our understanding of the action of organic collector ligands used in the extraction of precious metals (e.g. platinum) in froth flotation and hydrometallurgical industrial processes. Here insight from modelling is used to guide and interpret experiments, which in turn act to validate the simulations.
With this mutual reinforcement in place, computational tools can then also be applied in predictive mode to explore more effective next-generation collector ligands.
Ring-closing reaction in diarylethene captured by femtosecond electron crystallography, H. Jean-Ruel, M. Gao, M. A. Kochman, C. Lu, L. X. Liu, R. R. Cooney, C. A. Morrison and D. R. J. Miller, J. Phys. Chem. B, 117, 2013, 15894-15902.
Elucidating the breathing of the metal-organic framework MIL-53(Sc) with ab initio molecular dynamics simulations and in situ X-ray Powder Diffraction Experiments, L. Chen, J. P.S. Mowat, D. Fairen-Jimenez, C. A. Morrison, S. P. Thompson, P. A. Wright and T. Düren, J. Am. Chem. Soc., 135, 2013, 15763-15773.