Time-resolved X-ray scattering and spectroscopy data and MD simulations reveal solvent motions coupled to intramolecular elecron transfer

This dataset contains:- time-resolved X-ray scattering data and Fe kbeta emission data measured at LCLS upon metal-to-metal charge-transfer transition in a bimetallic Fe-Ru complex dissolved in water- results of non-equilibrium MD simulations used to interpret the data, specifically the radial distribution functions (RDFs) and the scattering signals calculated as Fourier transform of the RDFs-scripts that can be used to plot the data and the simulationsThis dataset is link to publication: https://www.nature.com/articles/s41557-020-00629-3本数据集包含以下内容： 1. 于直线加速器相干光源（Linac Coherent Light Source, LCLS）上测得的、针对溶于水的双金属铁-钌（Fe-Ru）配合物在金属-金属电荷转移跃迁过程中的时间分辨X射线散射数据与Fe Kβ发射数据； 2. 用于阐释该实验数据的非平衡分子动力学（non-equilibrium MD）模拟结果，具体包括径向分布函数（radial distribution functions, RDFs）以及通过径向分布函数傅里叶变换计算得到的散射信号； 3. 可用于绘制上述实验数据与模拟结果可视化图像的脚本程序。 本数据集关联的已发表论文链接为：https://www.nature.com/articles/s41557-020-00629-3