Energetic molecular crystals are widely applied for military and civilian purposes, and
molecular forcefields (FF) are indispensable for treating the microscopic issues therein. This …

The first-principles method is challenged by accurate prediction of van der Waals
interactions, which are ubiquitous in nature and crucial for determining the structure of …

To obtain atomic-level insights into the decomposition behavior of 1, 3, 5-trinitro-2, 4, 6-
trinitroaminobenzene (TNTNB) under different stimulations, this study applied reactive …

Density functional tight binding (DFTB) and DFTB-based molecular dynamics (DFTB-MD)
were employed to study the crystal structure, electronic properties, intermolecular …

Co-crystal of 2, 4, 6, 8, 10, 12-hexanitro-2, 4, 6, 8, 10, 12-hexaazaisowurtzitane (CL-20)/2, 4,
6-trinitrotoluene (TNT) is a low-sensitivity and high-energy explosive obtained recently by …

Polymorphism is universal in energetic materials (EMs), and polymorphic transition may
lead to variations of structure and performance. This work exemplifies such variations by …

We study the intrinsic shock decomposition mechanism of 1, 3, 5-triamino-2, 4, 6-
trinitrobenzene (TATB) via quantum-based multiscale molecular dynamics methods. Some …

The phase transition of the β-HMX crystal has been widely studied under high pressure, but
the microscopic transition mechanism is not sufficiently understood. In this article, we …

Nitro-1, 2, 4-triazole-5-one (NTO) is a potential alternative to TNT, RDX and HMX in high
energy density materials (HEDMs) due to its inexpensive synthesis, excellent detonation …

Abstract Octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine (HMX) is a typical energetic
molecular crystal with excellent detonation performance and good thermal stability, has …