Cover Image, Volume 118, Issue 6

High-energy-density materials (HEDMs) with improved detonation performance and safety profiles continue to be in great demand for both civilian and military purposes. In article e25528, Keunhong Jeong used density functional theory calculations, including topological analysis, to examine the effects of the sequential introduction of NNO2 groups into conventional and well-characterized RDX and β-HMX scaffolds. The RDX and β-HMX derivatives having one attached NNO2 group showed excellent detonation properties that exceeded the parent compounds, and sensitivity estimations suggested them to be more stable than any of the other derivatives. The newly found structures may be promising candidates for better HEDMs. (DOI: 10.1002/qua.25528)