The last few years have seen a steep rise in the use of data‐driven methods in different
scientific fields historically relying on theoretical or empirical approaches. Chemistry is at the …

Density functional theory (DFT) simulations were performed to study the effects of structure,
interaction and mechanical properties of 2, 4, 6, 8, 10, 12-hexanitro-2, 4, 6, 8, 10, 12 …

Based on the density functional theory, the mechanism of intermolecular interaction between
two energetic ionic salts dihydroxylammonium 5, 5′-bistetrazole-1, 1′-diolate (TKX-50) …

Density functional theory simulations were carried out to investigate energetic molecular
perovskite (C6H14N2)(NH2NH3)(ClO4) 3 which was a new type energetic material …

(3, 3′, 5, 5′-Tetranitro-4, 4′-bi-1, 2, 4-Triazole) TNBT was designed and predicted more
than three decades ago as a high energy material. As with many other designed molecules …

Polymorphism is universal in energetic materials (EMs), which is originated from the
differences of molecular conformers and stacking mode. The polymorphic transition may …

A series of acridine-based PNP and PNF pincer containing Ru and Rh transition metal
complexes have been explored. A theoretical investigation has been performed to examine …

A combined experimental and modeling study of energetic compound N-(1, 7-dinitro-1, 2, 6,
7-tetrahydro-[1, 3, 5] triazino [1, 2-c][1, 3, 5] oxadiazin-8 (4H)-ylidene) nitramide …

Density functional theory (DFT) simulations were conducted to study the crystal structures,
and mechanical and electronic properties of a series of new energetic molecular …