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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Udgivet i:Sci Rep
Main Authors: Harrelson, Thomas F., Dettmann, Makena, Scherer, Christoph, Andrienko, Denis, Moulé, Adam J., Faller, Roland
Format: Artigo
Sprog:Inglês
Udgivet: Nature Publishing Group UK 2021
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Article
Online adgang: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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