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Crystalline Moduli of Polymers, Evaluated from Density Functional Theory Calculations under Periodic Boundary Conditions
[Image: see text] A theoretical methodology based on quantum chemistry to calculate mechanical properties of polymer crystals has been developed and applied to representative polymers. By density functional theory calculations including a dispersion force correction under three-dimensional periodic...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6641976/ https://www.ncbi.nlm.nih.gov/pubmed/31458699 http://dx.doi.org/10.1021/acsomega.8b00506 |