The general concept of spin-dependent polyethylene polymerization by the bis (imino)
pyridine iron (II) complexes is presented. It is stressed that the driving force of ethylene …

A new ambient-pressure metastable single-bonded 3D nitrogen allotrope (TrigN) of trigonal
symmetry (space group R) was calculated using density functional theory (DFT). A …

An attempt was made to develop a general description of impact sensitivity. For this purpose
a set of 24 well-known, as well as recently synthesized, C–H–N–O–Cl explosives covering …

Polycyclic aromatic hydrocarbons (PAHs) are ubiquitous interstellar molecules. However,
the formation mechanisms of PAHs and even the simplest cyclic aromatic hydrocarbon …

Two single-bonded 2D nitrogen allotropes of the honeycomb (A7) and zigzag sheet (ZS)
topology have been calculated using density functional theory (DFT). The optical …

A comprehensive theoretical study of 18 metal azides is reported. Herein, the first theoretical
model of impact sensitivity is developed which can safely distinguish sensitive and …

Two crystalline salts, phenyl diazonium chloride (PDC) and tetrafluoroborate (PDT), were
chosen as probes for theoretical study of solid‐state properties responsible for impact …

The mechanism of the compression-induced decomposition of aryl diazonium chlorides is
proposed on the basis of quantum-chemical calculations of both the isolated cations and …

The effect of crystal growth morphology on impact sensitivity is described quantitatively. A
simple theoretical background is presented to distinguish sensitive and insensitive materials …

This chapter concerns with response of solid-state properties of energetic materials to the
applied mechanical energy (ME) as an initiation factor of impact sensitivity (IS). Particularly …