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Updated: May 9, 2026

Synthesis and Characterization of Functionalized Metal-organic Frameworks
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通过对哈伯德U参数进行局部校准来改进MOF的气体吸附建模

Yeongsu Cho1, Heather J Kulik1,2

  • 1Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.

The Journal of chemical physics
|April 16, 2024
PubMed
概括

我们通过校准哈伯德U参数来改进金属有机框架 (MOF) 的密度函数理论 (DFT) 计算. 这提高了MOF中N2,CO2和O2的气体吸附能量的预测.

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