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Updated: Jul 17, 2025

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
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Published on: June 9, 2023

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在强磁场中的分子系统的半经验方法

Chi Y Cheng1, Andrew M Wibowo-Teale1,2

  • 1School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, U.K.

Journal of chemical theory and computation
|September 6, 2023
PubMed
概括

这项研究引入了一种新的计算方法,以有效地模拟在强磁场中的分子. 在这些极端条件下,GFN1-xTB-M1方法准确地预测了分子行为和特性.

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