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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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Bibliografski detalji
Izdano u:Sci Rep
Glavni autori: Harrelson, Thomas F., Dettmann, Makena, Scherer, Christoph, Andrienko, Denis, Moulé, Adam J., Faller, Roland
Format: Artigo
Jezik:Inglês
Izdano: Nature Publishing Group UK 2021
Teme:
Online pristup: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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