Browsing by Subject "Density functional theory (DFT)"
Now showing items 1-1 of 1
-
Accelerating discovery of COFs for CO2 capture and H2 purification using structurally guided computational screening
(Elsevier, 2022-01-01)Screening of hypothetical covalent organic framework (hypoCOF) database enables to go beyond the current synthesized structures to design high-performance materials for CO2 separation. In this work, we followed a structurally ...
Share this page