Professor Carole A Morrison

Professor of Computational Chemistry

Research summary

Computational chemistry, density functional theory, molecular dynamics, molecular crystals, hydrometallurgy, porous materials, energetic materials.

Research Overview

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.

Current Research Projects Include

  1. Modelling the assembly of complex aggregates in the solution phase to better understand the mode of action behaviour of hydrometallurgy extractant reagents.
  2. Modelling the framework response of metal organic framework materials to heat, pressure and guest molecule uptake.
  3. Predicting properties of energetic materials.
  4. Modelling the response of molecular crystalline materials to the application of heat, pressure and light.
  1. A computational and experimental approach linking disorder, high-pressure behaviour and mechanical properties of UiO frameworks. C. L. Hobday, R. J. Marshall, C. F. Murphie, J. Sotelo, T. Richards, DR. Allan, T. Düren, F.-X. Coudert, R. S. Forgan, C. A. Morrison, S. A. Moggach and T. D. Bennett, Angew. Chem., 2016, 128, 2447-2451
  2. A simple primary amide for the selective recovery of gold from secondary sources. E. D. Doidge, I. Carson, P. A. Tasker, R. J. Ellis, C. A. Morrison and J. B. Love, Angew. Chem. Int. Ed., 2016, 55, 12436-12439.
  3. Three-dimensional protonic conductivity in porous organic cage solids, M. Liu, L. Chen, S. Lewis, S. Y. Chong, M. A. Little, T. Hasell, I. M. Aldous, C. M. Brown, M. W. Smith, C. A. Morrison, L. J. Hardwick and A. I. Cooper, Nature Communications, 2016, 7. 12750.
  4. High-pressure experimental and DFT-D structural studies of the energetic material FOX-7, S. hunter, P. L. Coster, A. J. Davidson, D. I. A. Millar, S. F. Parker, W. G. Marshall, R. I. Smith, C. A. Morrison and C. R. Pulham, J. Phys. Chem. C., 2015, 119, 2322-2334.
  5. Ring-closing reaction in diarylethene captured by femtosecond electron crystallography. J.-R. Hubert, M. Gao, M. A. Kochman, C. Lu, C. Liu, R. R. Cooney, C. A. Morrison and R. J.D. Miller, J. Phys. Chem. B., 2013, 117, 15894-15902.
  6. Anion receptor design: exploiting outer-sphere coordination chemistry to obtain high selectivity for chloridometalates over chloride, I. Carson, K. J. MacRuary, E. D. Doidge, R. J. Ellis, R. A. Grant, R. J. Gordon, J. B. Love, C. A. Morrison, G. S. Nichol, P. A. Tasker, A. M. Wilson, Inorg. Chem., 2015, 54, 8685-8692.
  7. A computational and experimental study on the binding of dithio ligands to sperrylite, pentlandite and platinum, C. N. Waterson, P. A. Tasker, R. Farinato, S. R. Nagaraj, N. Shackleton, C. A. Morrison, J. Phys. Chem. C., 2016, 120, 22476-22488.