The present study investigates the significance of activation energy during chemical
reactions, thermal radiations and temperature gradient of 3-D steady Magnetohydrodynamic …

For many experimentally measured chemical properties that cannot be directly computed
from first-principles, the existing physics-based models do not extrapolate well to out-of …

We present a simple linear model for ranking the drop weight impact sensitivity of organic
explosives that is based explicitly on chemical kinetics. The model is parameterized to …

The development of new energetic materials (EMs) is accompanied by significant hazards,
prompting interest in their computational design. Before reliable in silico design strategies …

The impact of activation energy in chemical processes, heat radiations, and temperature
gradients on non-Darcian steady MHD convective Casson nanofluid flows (NMHD-CCNF) …

We decomposed density functional theory charge densities of 53 nitroaromatic molecules
into atom-centered electric multipoles using the distributed multipole analysis that provides a …

Nitrogen atom‐rich heterocycles and organic azides have found extensive use in many
sectors of modern chemistry from drug discovery to energetic materials. The prediction and …

In this paper, we report the first attempt to quantify impact sensitivity using the second-order
incremental approach based on the structural features of explosives. It has been found that …

Impact sensitivity engineering of high-energy molecular crystals requires accurate predictive
models. For this purpose, the promising multi-phonon based approach is selected …

Explosion begins by rupture of a specific bond, in the explosive, called a trigger linkage. We
characterize this bond in nitro-containing explosives. Valence-bond (VB) investigations of X …