Materials and nanostructures underpin the advance and sustainability of technologies. Much of the clean energy technologies rely on development of new materials and finely tuned nanostructures to meet practical targets of increased efficiency and reduced cost. Hence, fundamental understanding of electronic structure, atomic bonding and nonstructural assembly is essential, e.g. for the design of hydrogen storage solids including C, B-N, MgH2 and LiH systems. Electronic simulations can reveal the nature of hydrogen interactions with host atoms/structures, indispensable for the design of new materials, whereas higher scale modeling approaches are important for storage system design.