Tracking Polar Solvation Dynamics of a Photoexcited Organic Chromophore with Ultrafast X-ray Scattering

Experimental and simulation data to reproduce the results presented in the manuscript "Tracking Polar Solvation Dynamics of a Photoexcited Organic Chromophore with Ultrafast X-ray Scattering". - TRXSS folder: Reduced time-resolved X-ray solution scattering data of a sample of the HTI-J molecule in acetonitrile measured at SwissFEL (experiment 20220249). - TAS folder: Transient absorption spectroscopy data of a sample of the HTI-J molecule in acetonitrile measured at the Center for Nanoscale Material (experiment 81106). - DFT_calculations folder: Optimized ground and excited state structures of the HTI-J molecule and corresponding partial charges obtained using CAM-B3LYP DFT calculations. Input scripts of the DFT calculations. - Equilibrium_MD_simulations folder: Radial distribution functions, number density of the solvent, and simulated scattering signal obtained from equilibrium molecular dynamics simulations of the HTI-J molecule in acetonitrile in the ground and excited state. Coordinates of the first and last frames of the collected trajectories. Input files of the equilibrium molecular dynamics simulations. - Nonequilibrium_MD_simulations: Time-dependent kinetic energy of the solute and solvent obtained from nonequilibrium molecular dynamics simulations of the HTI-J molecule in acetonitrile in the ground state. - CCSD_T_calculations: Input script of the CCSD(T) calculations. - Large_datasets_figures: Large data sets for figures of the manuscript and Supplementary Information. Code for the analysis of the TRXSS and TAS data is available at https://gitlab.com/asod/gxssfit/-/tree/hti_swissfel_global_analysis?ref_type=heads.