Using molecular simulation techniques, we investigate the storage capabilities of H 2 gas by the clathrate of hydroquinone (HQ). Quantum mechanics calculations have been used to assess structure and interactions at the atomic scale and molecular dynamics to model the HQ clathrate at successive equilibriums during the processes of capture and release of H 2 , as well as the diffusion of H 2 inside the clathrate structure. The thermodynamic conditions of the simulations performed try to reproduce closely the corresponding experimental procedures, with results that are in good agreement with literature observed trends. The results obtained contribute to depict a more complete and better substantiated image of the mechanisms involved in stability and in the processes of capture and release of H 2 by the HQ clathrate.