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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...

Deskribapen osoa

Gorde:
Xehetasun bibliografikoak
Argitaratua izan da:Sci Rep
Egile Nagusiak: Harrelson, Thomas F., Dettmann, Makena, Scherer, Christoph, Andrienko, Denis, Moulé, Adam J., Faller, Roland
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: Nature Publishing Group UK 2021
Gaiak:
Sarrera elektronikoa: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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