Synthesis, design and development of energetic materials: Quo Vadis?

Energetic materials are important class of functional compounds that combine the beauty of extreme high-energy chemistry with rigorous constraints on safety and performance. As a result, the development of energetic materials is a challenging process that require the best of computational, chemical synthesis, and material design techniques. This review discusses the state-of-art of the energetics field, and then highlights the most recent synthetic advancements that go beyond – regioisomerism impact, almost all-nitrogen species, new mesoionic ring fragments, and compounds bearing elements other than traditional CHNO. The computational advancements are summarized further: the material genome approaches and high-throughput virtual screening. Next, the material science and crystal engineering design tools are reviewed, from cocrystal design and host-guest inclusion to various polymer coating techniques. Overall, we showcase the complexity of interdisciplinary problem of energetic materials design, that entraps the original mostly organic chemical field, but then material science and crystal engineering, and now targets the computational discovery and machine learning.