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In order to quantitatively examine the activation level for covalent‐organic frameworks (COFs) on gas adsorption, the effect of impurities on nitrogen uptakes in a series of boron‐based COFs was investigated by grand canonical Monte Carlo simulation (GCMC), based on accurate force fields derived from high‐level B2PLYP‐D3/def2‐TZVPP calculation. The conformations and the type of impurities were found...
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