Voronoi void mapping of FLP pockets in base-functionalized COFs with ML-guided genetic exploration for CO 2 utilization
Authors:
- 15 September 2026
- journal article
- Published by Royal Society of Chemistry (RSC) in Journal of Materials Chemistry A
- Vol. 14 (55) , 38102-38118
Abstract
Acid-size-aware Voronoi mapping identifies accessible FLP pockets in base-functionalized 3D COFs. ML surrogates and genetic exploration navigate the design space, prioritizing porous hosts with high pocket capacity for prospective CO 2 utilization.Keywords
Funding Information
- Anusandhan National Research Foundation (EEQ/2023/000424)
- Anusandhan National Research Foundation (EEQ/2019/000656)
- Anusandhan National Research Foundation (ECR/2018/002346)
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