Another limitation is that the method does not directly account for the inhomogeneous broadening that affects the region where aggregate signals emerge. In this work, we included this effect phenomenologically, adding specific Gaussian broadening to this region to mimic the experimental band closely. An alternative to incorporate such effects from first principles could involve mixed quantum-classical strategies similar to those used in electronic spectroscopy , where the QM spectra of stiff solute degrees of freedom are computed across configurations generated via MD simulations. For IR spectra, this would require spectral frequency calculations at non-stationary points, which is feasible today using curvilinear internal coordinates . These strategies are currently being explored to achieve a fully ab initio simulation of the challenging broad OH IR band.