Computational Modeling of COFs

“Multi-Scale Computational Screening to Accelerate Discovery of IL/COF Composites for CO2/N2 Separation“ Separation and Purification Technology 287, 120578 (2022).

“Accelerating Discovery of COFs for CO2 Capture and H2 Purification Using Structurally Guided Computational Screening” Chemical Engineering Journal 427, 131574 (2022).

“Combined GCMC, MD, and DFT Approach for Unlocking the Performances of COFs for Methane Purification” Industrial & Engineering Chemistry Research 60 (35) 12999–13012 (2021). 

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