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Computing inelastic neutron scattering spectra from molecular dynamics trajectories
Inelastic neutron scattering (INS) provides a weighted density of phonon modes. Currently, INS spectra can only be interpreted for perfectly crystalline materials because of high computational cost for electronic simulations. INS has the potential to provide detailed morphological information if suf...
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| Publicado no: | Sci Rep |
|---|---|
| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Nature Publishing Group UK
2021
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8041884/ https://ncbi.nlm.nih.gov/pubmed/33846390 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-021-86771-5 |
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