Simulations and ultrafast imaging of chemical dynamics

X射线自由电子激光(XFELs)使得能够以前所未有的细节描述化学动力学和光诱导过程的全新类型的测量成为可能。要实现这一点，需要开发一个新的理论框架。本项目将侧重于量子分子动力学模拟(包括方法学的发展)、电子结构计算、超快X射线散射和电子衍射的实验观测计算，以及时间分辨光电子能谱。其目标是开发能够解释SACLA(日本)和LCLS(美国)等主要设施的最先进实验的准确模拟方法。这些设施开始对超快科学产生显著影响，我们的团队处于有利地位，与我们世界领先的实验合作者一起为令人兴奋的新发展做出贡献。此外，我们希望开发的模拟方法类型将有助于开发新的和修饰的光活性分子，利用预测模型来修饰分子以控制反应活性。

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.