Experimental measurements of adsorption at relevant CBZ concentrations in these zeolites, ideally coupled with in-situ investigations on CBZ-loaded samples (e.g., using X-ray diffraction and/or NMR spectroscopy), could provide further insights into the adsorption mechanism. Even though neither of these zeolites is, at least at present, suited for large-scale applications due to their high production cost, a better understanding at the molecular level can contribute to the targeted development of optimized adsorbents, potentially also with regard to other applications (e.g., using zeolites as solid phases in extraction for analytical chemistry ). While guest-guest interactions were found to alter the adsorption energies, the observed effects were not sufficiently large to change the observed trends, and the maximization of host-guest interactions therefore appears as the best-suited strategy to maximize CBZ removal efficiency.