Professor Carole A Morrison
Professor of Computational Chemistry
Contact details
- Tel: 0131 650 4725
- Email: c.morrison@ed.ac.uk
- Web: Morrison Group website
Address
- Street
-
Room 79
University of Edinburgh
Joseph Black Building
David Brewster Road
Edinburgh
EH9 3FJ - City
- Post code
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
- Predicting properties of energetic materials, through first principles simulation and machine learning.
- Modelling the assembly of complex aggregates in the solution phase to better understand the mode of action behaviour of hydrometallurgy extractant reagents.
- Modelling the response of molecular crystalline materials to the application of heat, pressure and light.
1. Is the impact sensitivity of RDX polymorph dependent? I.L. Christopher, C. R. Pulham, A. A. L. Michalchuk, and C. A. Morrison, J. Chem. Phys., 2023, 158, 124115.
2. Accounting for super-, plateau- and mesa-rate burning by lead and copper-based ballistic modifiers in double-base propellants: a computational study, L. R. Warren, A. Rowell, P. McMaster, C. R. Pulham and C. A. Morrison, Phys. Chem. Chem. Phys., 2023, 25, 23995-24003.
3. Separation of rhodium from iridium through synergistic solvent extraction, A. I. Carrick, J. Patrick, E. R. Schofield, P. O'Shaughnessy, B. Breeze, J. B. Love, and C. A. Morrison, Separation and purification technology, 2024, 333, 125893.
4. Selective gold precipitation by a tertiary diamide driven by thermodynamic control, S. S. M. Vance, M. Mojsak, L. M. M. Kinsman, R. Rae, C. Kirk, J. B. Love and C. A. Morrison, Inorg. Chem., 2024, 63, 9332-9345.