Insights from theoretical calculations on structure, dynamics, phase behavior and hydrogen sorption in nanoporous metal organic frameworks

► Metal organic framework (MOF) materials are evaluated as potential candidates for hydrogen storage. ► Quantum Chemistry, DFT, molecular dynamics, Monte Carlo simulations on MOFS are presented and compared to experiments. ► Theoretical methods and simulations used to assess the feasibility of MOFs. ► Examples of calculations on sorption and various physico-chemical properties are given.