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Updated: Jul 6, 2025

In situ Grazing Incidence Small Angle X-ray Scattering on Roll-To-Roll Coating of Organic Solar Cells with Laboratory X-ray Instrumentation
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用单个配置状态函数预测臭氧的X射线吸收光谱

Diptarka Hait1, Todd J Martínez1,2

  • 1Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.

Journal of chemical theory and computation
|January 4, 2024
PubMed
概括

理论方法与比拉迪卡洛因的X射线吸收光谱 (XAS) 斗争. 使用配置状态函数 (CSF) 和受限制的开Kohn-Sham (ROKS) 的最小模型实现了对臭氧XAS的半定量协议.

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