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

Internet

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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