A zwitterionic fused-ring framework as a new platform for heat-resistant energetic materials

R Lv, L Jiang, J Wang, S Huang, S Song… - Journal of Materials …, 2024 - pubs.rsc.org
Owing to their significant application potential in national defense and aerospace
technology, the development of energetic materials with high heat resistance and high …

Deciphering melting behaviors of energetic compounds using interpretable Machine learning for melt-castable applications

P Chen, H Liu, Y Linghu, C Zhang, X Wei… - Chemical Engineering …, 2024 - Elsevier
Melting behaviors of energetic compounds determine their thermo-responsive properties,
which affects the manufacturing operations and structural stabilities. However, the decisive …

New pyrimidinothiophene derivatives: Synthesis, spectroscopic analysis, X-ray, DFT calculation, biological activity studies and ADMET prediction

Y Ding, Y Zhang, L Yan, L Liu - Journal of Molecular Structure, 2023 - Elsevier
Pyrimidine has been found in numerous essential components of the organism and plays a
significant role in the human body. Therefore, the derivatives have potent antibacterial and …

Photodissociation Dynamics of the Highly Stable ortho-Nitroaniline Cation

HA López Peña, JM Shusterman… - The Journal of …, 2024 - ACS Publications
0rtho-Nitroaniline (ONA) is a model for the insensitive high explosive 1, 3, 5-triamino-2, 4, 6-
trinitrobenzene (TATB) that shares strong hydrogen bonding character between adjacent …

[HTML][HTML] Photolysis of the insensitive explosive 1, 3, 5-Triamino-2, 4, 6-trinitrobenzene (TATB)

A Halasz, J Hawari, NN Perreault - Molecules, 2021 - mdpi.com
The explosive 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) is of particular interest due to its
extreme insensitivity to impact, shock and heat, while providing a good detonation velocity …

[HTML][HTML] Extra contribution to the crystal stability of insensitive explosive TATB: The cooperativity of intermolecular interactions

Z Zhang, Y Si, T Yu, W Lai, Y Ma, M Liu, Y Liu… - Defence Technology, 2023 - Elsevier
An in-depth analysis on the cooperativity of intermolecular interactions including hydrogen
bonding and π-π stacking in 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) crystal was …

Theoretical study of a series of 1, 2-diazete based trinitromethyl derivatives as potential energetic compounds

R Ameen, AR Biju - Journal of Molecular Modeling, 2024 - Springer
Context Explosive properties of novel potential high energy density materials of a series of 1,
2-diazete-based molecules with trinitromethyl functional group were investigated …

Nature and Strength of Weak O⋅⋅⋅ O Interactions in Nitryl Halide Dimers

AN Petelski, DJR Duarte, NM Peruchena - ChemPhysChem, 2023 - Wiley Online Library
The use of real space functions and molecular graphs has pushed some chemists to
wonder: Are interactions between negatively charged oxygen atoms possible? In this …

First principles investigations and Hirshfeld surface analysis of high-energetic and low-sensitive 2, 6-diamino-3, 5-dinitropyrazine-1-oxide (LLM-105) crystal

Y Liu, T Yu, W Lai, Y Ma, Z Ge, PY Liang… - Journal of Physics and …, 2022 - Elsevier
The high-energetic and low-sensitive explosive material of 2, 6-diamino-3, 5-dinitropyrazine-
1-oxide (LLM-105) was theoretically investigated by first principles calculations and …

Investigating the Dynamics and Fragmentation of Nitroaromatic Radical Cations Through Femtosecond Time-Resolved Mass Spectrometry and Computational …

HA Lopez Pena - 2023 - scholarscompass.vcu.edu
Chemists have sought to control molecular dissociation with lasers for decades. Effective
control of unimolecular dissociation was only achieved with the development of high …