Design strategy for TATB-like insensitive high explosives: rational design and high-throughput screening based on fused-ring frameworks.

and a predicted sensitivity at least comparable to TNT, demonstrating excellent overall performance. Furthermore, energy decomposition and correlation analyses identify van der Waals (dispersion) interactions as the dominant determinant of crystal density in these systems. This study validates the practicality of the TATB-like design strategy, provides a route for the rational discovery of insensitive high explosives, elucidates mechanisms governing crystal density in planar layered packings, and highlights the value of combining high-throughput virtual screening with crystal engineering in energetic-materials development.