Dr Adam Kirrander
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?).
- J. M. Ruddock et al. Science Advances 5 eaax6625 (2019) A Deep-UV Trigger for Ground-State Ring-Opening Dynamics of 1,3-Cyclohexadiene
- B. Stankus et al. Nature Chemistry 11 716 (2019) Ultrafast X-Ray Scattering Reveals Vibrational Coherence Following Rydberg Excitation
- T. J. Wolf et al. Nature Chemistry 11 504 (2019) The Photochemical Ring-Opening of 1,3-Cyclohexadiene Imaged by Ultrafast Electron Diffraction
- H. Yong et al. Nature Communications 11 2157 (2020) Observation of the molecular response to light upon photoexcitation
- H. Yong et al. Proceedings National Academy of Sciences 118 e2021714118 (2021) Ultrafast X-ray scattering offers a structural view of excited-state charge transfer
- J. M. Ruddock et al. Angewandte Chemie 58 6371 (2019) Simplicity beneath Complexity: Counting Molecular Electrons Reveals Transients and Kinetics of Photodissociation Reactions
- H. Yong et al. Journal Physical Chemistry Letters 9 6556 (2018) Determining Orientations of Optical Transition Dipole Moments Using Ultrafast X-ray Scattering
- M. Simmermacher et al. Physical Review Letters 122 073003 (2019) Electronic coherence in ultrafast x-ray scattering from molecular wavepackets
- A. D. Smith et al. Physical Review Letters 120 183003 (2018) Mapping the Complete Reaction Path of a Complex Photochemical Reaction
- M. P. Minitti et al. Physical Review Letters 114 255501 (2015) Imaging molecular motion: Femtosecond x-ray scattering of an electrocyclic chemical reaction
- H. Suominen et al. Physical Review Letters 112 043002 (2014) How to observe coherent electron dynamics directly
- A. Kirrander et al. Journal of Chemical Theory and Computations 12 957 (2016) Ultrafast X-ray Scattering from Molecules