To further validate the QMD-FF accuracy and to show JOYCE3.0 capabilities in determining spectroscopic properties in different environments, we joined the parameterized intramolecular term with a set of intermolecular parameters (see Section S5.7 in the Supporting Information for a full list) and carried out MD simulations in condensed phase. In contrast with n-tetradecane, around the metal, it is much more structured in CHCl 3 , while a rather stable HB between the solvent protons and target VI's oxygen atom is settled in both solvents, yet at a shorter distance in methanol. These local differences in the solvation patterns reflect in turn on the spectral features. Figure .d displays the experimental absorption spectra and compares them with the computed ones obtained with two different procedures, already employed for target II and V, respectively: the "static" approach and the CEA-VE protocol. It is important to stress that in the "static" approach the bandshape is totally phenomenological, since it is obtained by applying a Gaussian broadening function, with an half width at half maximum (HWHM) of 0.33 eV, to the single stick transition, while the solvent is taken into account as a continuum, through the Polarizable Continuum Method (PCM). Conversely, at the CEA-VE level, both the discrete nature of the solute-solvent interactions and the JOYCE3.0 driven conformational dynamics of the solute are taken into account. This results in a significantly smaller broadening to add to each VE. The approximations introduced in the static approach are evident in Figure .d, where the two solvents are almost indistinguishable, and the band structure at higher energies completely lost. On the other hand, by taking the system dynamics into account, the CEA-VE spectra show a more defined structure, in better agreements with the experimental signal. In particular, the local and specific solute-solvent interactions obtained by explicitly including in the VE calculations of the first neighbor shell of solvent molecules reveal the difference between the two solvents. As a final note, it might be worth noticing that the solvent molecules were included in the CEA-VE calculations at full QM level (in a QM/MM-like fashion), hence re-introducing in the spectra the effect of both specific interactions as HBs and mutual polarization effects.