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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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| 發表在: | Sci Rep |
|---|---|
| Main Authors: | , , , , , |
| 格式: | Artigo |
| 語言: | Inglês |
| 出版: |
Nature Publishing Group UK
2021
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| 主題: | |
| 在線閱讀: | 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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