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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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Dades bibliogràfiques
Publicat a:Sci Rep
Autors principals: Harrelson, Thomas F., Dettmann, Makena, Scherer, Christoph, Andrienko, Denis, Moulé, Adam J., Faller, Roland
Format: Artigo
Idioma:Inglês
Publicat: Nature Publishing Group UK 2021
Matèries:
Accés en línia: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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