Simulated carbon K edge spectral database of organic molecules

Here we provide a database of simulated carbon K (C-K) edge core loss spectra of 117,340 symmetrically unique sites in 22,155 molecules with no more than eight non-hydrogen atoms (C, O, N, and F). Our database contains C-K edge spectra of each carbon site and those of molecules along with their exci...

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Detalles Bibliográficos
Autores principales: Shibata, Kiyou, Kikumasa, Kakeru, Kiyohara, Shin, Mizoguchi, Teruyasu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9110715/
https://www.ncbi.nlm.nih.gov/pubmed/35577821
http://dx.doi.org/10.1038/s41597-022-01303-8

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9110715/
https://www.ncbi.nlm.nih.gov/pubmed/35577821
http://dx.doi.org/10.1038/s41597-022-01303-8

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