In this work, we study liquid-phase XAS of water, NH 3 (aq), and NH + 4 (aq) as all of these solutions have exceptional chemical relevance. The structure of liquid water has been the focus of some controversy, where the standard tetrahedral coordination was challenged with a purported "rings-and-chains" geometry. The NH 3 (aq) and NH + 4 (aq) systems play a key role in the nitrogen cycle, and represent prototypical N-containing systems for the study of hydrogen bonding. We generated 1 ns (T = 300 K) trajectories of each of these liquids using classical molecular dynamics driven by the AMOEBA polarizable force field (see Computational Details for simulation information). A total of 50 structures were collected by sampling every 20 ps across the duration of the simulation. To extract clusters for quantum mechanical calculations, the radial pair-distribution function (Fig. ) was used to inform a radial cutoff that corresponded to the first two hydration shells around the solute molecule.