University of Edinburgh
Joseph Black Building
David Brewster Road
0131 650 4716
My research in theoretical chemical physics includes time-resolved dynamics and spectroscopy, and links to interdisciplinary fields such as modelling and simulations, as well as energy, atmospheric and space science. I work with experimentalists to explain and analyse results, propose new experiments, and develop theory and computational methods for quantum dynamics in molecules.
To a large extent, my work is motivated by the opportunities provided by new light-sources, such as ultrafast lasers and free-electron x-ray lasers. Examples from my own work include:
- ultrafast dynamics of molecules, atoms and electrons
- coherent control – using light to control chemistry
- time-resolved x-ray diffraction and 'molecular movies'
- high-resolution spectroscopy and precise measurements
Ultimately, these advances will allow sophisticated understanding, manipulation, and design of molecules, molecular properties and atomic level processes. To reach this goal, we need to develop theoretical and computational methods that can correctly describe quantum dynamics, i.e. which describe how the nuclei and electrons move together during a chemical process. Such methods bridge the gap between traditional molecular dynamics (what are the atoms doing?) and quantum chemistry (what are the electrons doing?).
Imaging molecular motion: Femtosecond x-ray scattering of an electrocyclic chemical reaction, M. P. Minitti, J. M. Budarz, A. Kirrander, J. S. 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. Weber, Phys. Rev. Lett. (Published on 22 June 2015 online in Physical Review Letters).
How to Observe Coherent Electron Dynamics Directly, Suominen, HJ & Kirrander, A 2014, Physical Review Letters, vol 112, no. 4, 043002., 10.1103/PhysRevLett.112.043002
Communication: Heavy Rydberg states: The H+H- system, Kirrander, J. Chem. Phys., 133, 121103 (2010) (Editor’s Choice for 2010 in Journal of Chemical Physics)