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Noncovalent Interactions and Crystal Structure Prediction of Energetic Materials

The crystal and molecular structures, intermolecular interactions, and energy of CL-20, HATO, and FOX-7 were comparatively predicted based on molecular dynamic (MD) simulations. By comparison, the 2D fingerprint plot, Hirshfeld surface, reduced density gradient isosurface, and electrostatic potentia...

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Detalles Bibliográficos
Autores principales:	Liu, Yan, An, Chongwei, Liu, Ning, Wang, Minchang, Ye, Baoyun, Liao, Dongjie
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9229783/ https://www.ncbi.nlm.nih.gov/pubmed/35744882 http://dx.doi.org/10.3390/molecules27123755

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