In summary, piezochromism relies on a complex interplay between intra-and intermolecular effects, which, in many systems, cause opposing trends in the shift of the spectroscopic signal. Experimentally, a net red shift of absorption and luminescence bands is often observed, and reproducing this observation accurately poses a challenge for many computational methods. The behavior of vibrational signals under pressure, on the other hand, is typically easier to reproduce using simulation methods. Many vibrational signals exhibit a blue shift under pressure, which is a result of the shortening of bond lengths and a stiffening of the vibrations. Despite the aforementioned challenges, computational methods have proven to be indispensable tools for revealing the structural effects underlying the pressure-induced changes in UV/Vis, fluorescence and vibrational spectra.