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A Photophysical Deactivation Channel of Laser-Excited TATB Based on Semiclassical Dynamics Simulation and TD-DFT Calculation

A deactivation channel for laser-excited 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) was studied by semiclassical dynamics. Results indicate that the excited state resulting from an electronic transition from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular mrbital (L...

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Detalles Bibliográficos
Autores principales:	Zhang, Wenying, Sang, Jian, Cheng, Jie, Ge, Siyu, Yuan, Shuai, Lo, Glenn V., Dou, Yusheng
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2018
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6099943/ https://www.ncbi.nlm.nih.gov/pubmed/29966325 http://dx.doi.org/10.3390/molecules23071593

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