Extensive density functional theory (DFT) calculation and data analysis on molecular and
crystal level features of 60 reported energetic materials (EMs) allowed us to define key …

The long-standing performance-stability contradiction issue of high energy density materials
(HEDMs) is of extremely complex and multi-parameter nature. Herein, machine learning was …

A novel H2O2 adduct of ammonium cyclopentazolate, NH4N5· ½H2O2, was readily
synthesized by a simple and effective method. This adduct, as determined by single-crystal …

Performance-stability contradiction of high-energy-density materials (HEDMs) is a long-
standing puzzle in the field of chemistry and material science. Bridging the gap that exists …

This study investigates π-delocalization, π-bonding situations, and aromaticity of the
pentazolate anion ([cyclo-N5–],(a)), which was detected by Christe et al. in 2002. To gain a …

Following an ongoing interest in the study of transition metal complexes with exotic bonding
networks, we report herein the synthesis of a family of heterobimetallic triangular clusters …

Understanding the stabilization of nitrogen heterocycles is critical in the field of energetic
materials and calls for innovative knowledge of nitrogen aromatics. Herewith, we report for …

Amino acids ionic liquids (AAILs) have huge potential applications in the green chemistry, as
these are synthesized from the naturally occurring 20 amino acids and having strong …

Pairing different cations (R+) to stabilize cyclo-N5− is the main synthesis path for non-
metallic cyclo-pentazolate (cyclo-N5−) salts. As novel energetic materials (EMs), crystalline …

A computational approach toward a better understanding of molecular and crystal structures
and properties of known and new energetic materials, utilizing quantum mechanical and …