Vibrational energy redistribution in crystalline nitromethane simulated by ab initio molecular dynamics

Ab initio molecular dynamics simulations (AIMD) are systematically performed to study the Vibrational Energy Redistribution (VER) in solid nitromethane (NM) by combining normal mode decomposition and short-time Fourier transform technique. After the selective excitations of all fourteen intramolecul...

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Detalles Bibliográficos
Autores principales: Lu, Meilin, Zheng, Zhaoyang, Zhu, Gangbei, Wang, Yuxiao, Yang, Yanqiang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8695419/
https://www.ncbi.nlm.nih.gov/pubmed/35423436
http://dx.doi.org/10.1039/d0ra10776j

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8695419/
https://www.ncbi.nlm.nih.gov/pubmed/35423436
http://dx.doi.org/10.1039/d0ra10776j

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