The term solvation describes the processes of how solvent molecules interact with solute molecules in a solution. Solvation and solvation dynamics can significantly influence the properties and function of a solute. Since so much chemistry takes place in solution, studying the role of solvation dynamics on a molecular level can be the key to obtaining a complete understanding of reaction mechanisms that are central within (photo)chemical processes with sought-after applications such as lightharvesting , charge-transfer , catalysis , or photoswitching . Lastly, studies of the neat solvent alone are especially pertinent when that solvent is water , simply because of its unquestionable importance both in biology, chemistry, and elsewhere. Direct structural probes such as (time-resolved) x-ray scattering have proved a crucial tool for obtaining mechanistic understanding on an atomic scale . However, the random orientation of solutes in a solution results in the scattered signal being comprised of an average of all possible orientations of the solute and its solvation shell, which thus reduces the extractable information content in the recorded signal, necessitating support from theoretical and computational modeling. Often, classical molecular dynamics (MD), driven by either quantum , classical , or mixed potentials , provide molecular structures or trajectories that evolve in time, predicting the process of interest. These predictions need to be linked to experiment through a forward model, calculating the theoretical experimental signal from the molecular simulations . As the focus moves further towards the role of the solvent , it should be noted that the structural changes of solvation shells are more diffuse than for, say, covalent bond-lengths in a molecule. This necessitates more accurate forward models that fully capture these subtle effects across the entire range of the scattering vector q. Furthermore, the models need to be able to discern between real changes in distributions of interatomic distances and artificial contributions to the predicted scattering signals. Such artificial contributions arise from approximations in the simulations, such as the finite size of the simulation cell, and density fluctuations in the solvent that cannot fully be averaged out within reasonable simulation times.