Noncovalent Interactions and Crystal Structure Prediction of Energetic Materials
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DOI: 10.3390/molecules27123755
Abstract: 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,… read more here.
Keywords: prediction energetic; interactions crystal; noncovalent interactions; energetic materials ... See more keywords