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Euphonic: inelastic neutron scattering simulations from force constants and visualization tools for phonon properties

Interpretation of vibrational inelastic neutron scattering spectra of complex systems is frequently reliant on accompanying simulations from theoretical models. Ab initio codes can routinely generate force constants, but additional steps are required for direct comparison with experimental spectra....

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Detalles Bibliográficos
Autores principales:	Fair, Rebecca, Jackson, Adam, Voneshen, David, Jochym, Dominik, Le, Duc, Refson, Keith, Perring, Toby
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	International Union of Crystallography 2022
Materias:	Computer Programs
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9721333/ https://www.ncbi.nlm.nih.gov/pubmed/36570656 http://dx.doi.org/10.1107/S1600576722009256

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