Ab-initio molecular dynamics is a well established approach for capturing dynamic effects in NMR spectra simulations, including in the context of CO 2 diffusion and physisorption materials. MD has been used to gain qualitative insights and to sample relevant 3D configurations which can be used to compute an ensemble of NMR parameters for each nucleus. However, the computational cost of direct ab-inito MD severely limits this approach in terms of simulation time and system size.