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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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Detalles Bibliográficos
Autores principales:	Harrelson, Thomas F., Dettmann, Makena, Scherer, Christoph, Andrienko, Denis, Moulé, Adam J., Faller, Roland
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8041884/ https://www.ncbi.nlm.nih.gov/pubmed/33846390 http://dx.doi.org/10.1038/s41598-021-86771-5

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