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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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
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author Shibata, Kiyou
Kikumasa, Kakeru
Kiyohara, Shin
Mizoguchi, Teruyasu
author_facet Shibata, Kiyou
Kikumasa, Kakeru
Kiyohara, Shin
Mizoguchi, Teruyasu
author_sort Shibata, Kiyou
collection PubMed
description 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 excitation energies. Our database is useful for analyzing experimental spectrum and conducting spectrum informatics on organic materials.
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spelling pubmed-91107152022-05-18 Simulated carbon K edge spectral database of organic molecules Shibata, Kiyou Kikumasa, Kakeru Kiyohara, Shin Mizoguchi, Teruyasu Sci Data Data Descriptor 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 excitation energies. Our database is useful for analyzing experimental spectrum and conducting spectrum informatics on organic materials. Nature Publishing Group UK 2022-05-16 /pmc/articles/PMC9110715/ /pubmed/35577821 http://dx.doi.org/10.1038/s41597-022-01303-8 Text en © The Author(s) 2022 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Data Descriptor
Shibata, Kiyou
Kikumasa, Kakeru
Kiyohara, Shin
Mizoguchi, Teruyasu
Simulated carbon K edge spectral database of organic molecules
title Simulated carbon K edge spectral database of organic molecules
title_full Simulated carbon K edge spectral database of organic molecules
title_fullStr Simulated carbon K edge spectral database of organic molecules
title_full_unstemmed Simulated carbon K edge spectral database of organic molecules
title_short Simulated carbon K edge spectral database of organic molecules
title_sort simulated carbon k edge spectral database of organic molecules
topic Data Descriptor
url 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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