ReDD-COFFEE under the Lens: Revealing Adsorption and Separation Performances of Hypothetical COFs Using Molecular Simulations and Machine Learning
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In this work, we performed a high-throughput computational screening approach combining Grand Canonical Monte Carlo (GCMC) simulations and machine learning (ML) to unlock the potential of the ReDD-COFFEE (Ready-to-use and Diverse Database of Covalent Organic F... ...
