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Study of the Elastic Properties of the Energetic Molecular Crystals Using Density Functionals with van der Waals Corrections
[Image: see text] We studied the elastic properties of crystalline energetic materials within the framework of density functional theory with van der Waals interactions (DFT-D3(BJ) and rev-vdW-DF2). The full sets of elastic constants were computed. The computed parameters are in good agreement with...
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| Publicado no: | ACS Omega |
|---|---|
| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical Society
2020
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7807743/ https://ncbi.nlm.nih.gov/pubmed/33458516 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.0c05152 |
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