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Molecular fingerprint and machine learning to accelerate design of high-performance homochiral metal-organic frameworks

Qiao, ZW; Li, LF; Li, SH; Liang, H; Zhou, J; Snurr, RQ

Qiao, ZW (corresponding author), Guangzhou Univ, Sch Chem & Chem Engn, Guangzhou Key Lab New Energy & Green Catalysis, Guangzhou 510006, Peoples R China.

AICHE JOURNAL, 2021; 67 (10):

Abstract

Computational screening was employed to calculate the enantioseparation capabilities of 45 functionalized homochiral metal-organic frameworks (FHMOFs)......

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