We request 9 days on TOSCA to study (i) the interaction of adsorbed H2 gas molecules with a gated indium-based metal-organic framework (MOF) NOTT-200 as a function of H2 and other gas loadings (2 days); (ii) the interaction of adsorbed C2H2, C2H4, N2, CO2, NO with a hydroxyl-decorated aluminium-based MOF NOTT-300 (7 days). This proposed study will investigate the interactions exhibited by weakly scattering gas substrates at different loadings. NOTT-200 shows interesting hysteretic H2 uptake property controlled by a gate molecule, whileNOTT-300 exhibits extremely high selectivity for CO2, C2H2 and NO at ambient conditions, with high uptake capacities, suggesting the presence of specific guest/host interaction. The proposed study aims to reveal the nature of these selective gas uptake properties by analysing the guest/host interaction.