In this work, a combined strategy of bridging two tetrazolo [1, 5-b] pyridazine rings and
introducing intramolecular hydrogen bonds (N–H··· O) with a hydrazo group was developed …

Molecular shape is observed to greatly determine the properties of energetic materials
(EMs); that is, the spherical molecules generally have high energy while the planar …

In this study, we designed a novel class of caged energetic compounds that integrate the
high cage strain characteristics of cubane with the high nitrogen content of isowurtzitane …

I studied the elastic properties of crystalline L-and DL-forms of leucine and isoleucine within
the framework of density functional theory with van der Waals interactions. The energy gaps …

Energetic coordination compounds (ECCs) have demonstrated unique advantages in
regulating the physicochemical properties of energetic materials through the design of …

In this work, we present a detailed and comparative study of four salts of 5-azido-1H-
tetrazole using Density Functional Theory (DFT) based computational methods. The salts …

Tetrazoles, with their unique properties, are prominent candidates for advanced energetic
materials in materials science. Understanding their physical and chemical characteristics is …

We studied elastic and electronic properties of α-and β-lactose crystals within the framework
of density functional theory with van der Waals interactions. The calculated values of lattice …

In order to meet the growing military and civilian needs, nitrogen-rich compounds are
currently the focus of most attention as potential high energy density materials (HEDMs) due …