Clearly, the present work could be extended in various directions. Possibilities to move towards a more realistic of the system, both in terms of adsorption thermodynamics and the presence of defects, were already mentioned above. Looking beyond all-silica zeolites, the effect of framework protons or extra-framework cations in aluminosilicate zeolites on the CBZ adsorption energy could be investigated within a similar computational framework. In those cases, a simultaneous study of the adsorption of water would be crucial, as the hydrophilicity increases with decreasing Si/Al ratio. Looking beyond CBZ adsorption, future work could cover a broader range of PPCP contaminants and zeolite adsorbents, and explicitly consider the coadsorption of different contaminants in the same material. As several 100s of PPCPs have been detected in water samples, it would be necessary to prioritize those compounds for which other removal methods are inefficient, and where adsorption processes using zeolites might hence play a useful role in practical applications, especially in combination with other advanced treatment methods. Given the computational expense of the DFT approach employed here, the identification of suitable lower-cost methods (force fields, semiempirical methods) will be an important prerequisite to study a larger number of zeolite-PPCP combinations. If the suitability of a set of FF parameters to describe both PPCP-zeolite and PPCP-water interactions has been established, expanded-ensemble grand-canonical MC simulations could be used to directly model adsorption isotherms from aqueous solution, as