Simulations and ultrafast imaging of chemical dynamics

X-ray Free-Electron Lasers (XFELs) enable completely new types of measurements capable of characterising chemical dynamics and light-induced processes in unprecedented detail. Achieving this requires that a new theoretical framework is developed. This project will focus on quantum molecular dynamics simulations (including the development of methodology), electronic structure calculations, and calculations of experimental observables for ultrafast x-ray scattering and electron diffraction, as well as time-resolved photoelectron spectroscopy. The goal is to develop accurate simulation methods capable of interpreting state-of-the-art experiments at major facilities such as SACLA (Japan) and LCLS (USA). These facilities are beginning to have noticeable impact on ultrafast science and our group is well-positioned to contribute to exciting new developments together with our world-leading experimental collaborators. In addition, we expect the type of simulation methods developed to be useful for developing new and modified photoactive molecules, exploiting predictive modelling to modify molecules in order to control reactivity.