An experimental NEXAFS and computational TDDFT and ΔDFT study of the gas-phase core excitation spectra of nitroxide free radical TEMPO and its analogues
出版年份 2016 全文链接
标题
An experimental NEXAFS and computational TDDFT and ΔDFT study of the gas-phase core excitation spectra of nitroxide free radical TEMPO and its analogues
作者
关键词
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出版物
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 18, Issue 15, Pages 10207-10217
出版商
Royal Society of Chemistry (RSC)
发表日期
2016-03-14
DOI
10.1039/c6cp00490c
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- Design concept for α-hydrogen-substituted nitroxides
- (2015) Michal Amar et al. Nature Communications
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