Amorphous carbon (aC) has attracted considerable interest due to its desirable properties,
which are strongly dependent on its structure, density and impurities. Using ab initio …

A great need exists for computationally efficient quantum simulation approaches that can
achieve an accuracy similar to high-level theories at a fraction of the computational cost. In …

A graph-based order parameter, based on the topology of the graph itself, is introduced for
the characterization of atomistic structures. The order parameter is universal to any …

Semi-empirical quantum models such as Density Functional Tight Binding (DFTB) are
attractive methods for obtaining quantum simulation data at longer time and length scales …

Evolution of nitrogen under shock compression up to 100 GPa is revisited via molecular
dynamics simulations using a machine-learned interatomic potential. The model is shown to …

There is significant interest in establishing a capability for tailored synthesis of next-
generation carbon-based nanomaterials due to their broad range of applications and high …

Many of the safety and performance‐related properties of energetic materials (EM) are
related to complex condensed phase chemistry at extreme P, T conditions eluding direct …

Thermochemical models of detonation are widely used to estimate energy delivery, but they
are based on the assumption that the carbon-rich condensates (soot) formed during …

When stimulated, for example, by a high temperature, the physical and chemical properties
of energetic materials (EMs) may change, and, in turn, their overall performance is affected …

The mineral schreibersite, eg, Fe3P, is commonly found in iron-rich meteorites and could
have served as an abiotic phosphorus source for prebiotic chemistry. However, atomistic …