ArticleMolecules (Basel, Switzerland)2022
Noncovalent Interactions and Crystal Structure Prediction of Energetic Materials.
Article in Molecules (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
2 citing papers in PubMed.
- Integrated Evaluation ofInternational journal of molecular sciences · 2026Article
- Polymeric Desensitizer Fluororubber: A Good Binder to Improve the Thermal Stability and Mechanical Properties of 3,4-Dinitrofurazanfuroxan.Molecules (Basel, Switzerland) · 2025Article
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Authors and funding
6 authors.
Funding
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, and electrostatic potential surface were studied to detect the intermolecular interactions. Meanwhile, the effects of vacuum and different solvents on the crystal habit of CL-20, HATO, and FOX-7 were studied by AE and MAE model, respectively. The energy calculation was also analysed based on the equilibrium structures of these crystal models by MD simulations. Our results would provide fundamental insights for the crystal engineering of energetic materials.
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Registered trials
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