The regulation of high-energy insensitive compound 2,6-diamino-3,5-dinitropyrazine-1-oxide by external electric field

Context The influence of external electric fields (EEFs) on chemical substances has always been a hot topic in the field of theoretical chemistry research. 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105) is an energetic material with excellent comprehensive properties and enormous potential for ap...

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Veröffentlicht in:	Journal of molecular modeling 2024-03, Vol.30 (3), p.83-83, Article 83
Hauptverfasser:	Chen, Jun, Xu, Jiani, Xiao, Tingting, Gao, Zikai, Bo, Mengjie, Gu, Zhihui, Ma, Peng, Ma, Congming
Format:	Artikel
Sprache:	eng
Schlagworte:	Blue shift Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Density functional theory Density of states Electric fields Electronic structure Electrons Energetic materials Energy Infrared analysis Infrared spectra Molecular Medicine Molecular orbitals Molecular structure Optimization Original Paper Theoretical and Computational Chemistry Vibration analysis
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