The covalent chemical bond is intimately linked to electron sharing between atoms. The
recent independent gradient model (IGM) and its δ g descriptor provide a way to quantify …

A majority of known and newly synthesized energetic materials comprise polynitrogen or
nitrogen–oxygen heterocycles with various explosophores. However, available structural …

To streamline the interpretation of vibrational spectra, this work introduces the use of
Bayesian linear regression with automatic relevance determination as a viable approach to …

Quantum chemistry-based codes and methods provide valuable computational tools to
estimate reaction energetics and elucidate reaction mechanisms. Electronic structure …

New promising energetic materials comprised of 1, 2, 4‐triazole and furoxan rings and
bearing explosophoric nitro group were rationally designed and synthesized. All newly …

The design of novel energetic materials with improved performance, optimized parameters,
and environmental compatibility remains a challenging task. In this study, new high‐energy …

The first examples of 1, 10-phenanthroline-2, 9-diamides bearing CF3-groups on the side
amide substituents were synthesized. Due to stereoisomerism and amide rotation, such …

Co-crystallization is an elegant technique to tune the physical properties of crystalline solids.
In the field of energetic materials, co-crystallization is currently playing an important role in …

Stabilization of different conformers of sandwich phthalocyaninates by changing the
solvation environment has been demonstrated with the examples of new heteroleptic yttrium …

Relationships between interaction energy (Eint) and electron density properties at the X··· X
bond critical point or the d (X··· X) distance were established for the large set of structures …