The storage density and back reaction barrier of all 35,588 singly-and doubly-substituted DHA molecules are evaluated using SQM and used to identify 109 molecules for further study using M06-2X/6-31G(d) (Figure ). The energy densities and barrier heights computed by reoptimising the lowest energy SQM-conformations are then used to select 10 molecules for further study using a thorough conformational search (Figure (b) and Table ). Five of the molecules are predicted to have an almost two-fold increase in storage density (0.24-0.25 kJ/g) compared to the parent system and all but one of these have predicted back reaction-barriers that are between 4.7 and 16.5 kJ/mol higher than the parent compound.