Untangling linker dynamics in a metal–organic framework using ab initio molecular dynamics and physics-informed machine learning

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DOI:10.1016/j.commatsci.2025.114285
作者：Deep Choudhuri,?Rashedul Alam Chowdhury
文献类型：期刊论文
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Elsevier

Abstract：Organic linkers in metal–organic frameworks (MOFs) can display multiple degrees of freedom in their movement, and such complex dynamics are known to influence gas adsorption and diffusion, l

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