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Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) calculations are performed to study the structures and CO 2  adsorption properties of the newly designed metal–organic framework based on the CAU-8 prototype.

Effect of axial molecules and linker length on CO2 adsorption and selectivity of CAU-8: a combined DFT and GCMC simulation study

Effect of axial molecules and linker length on CO₂ adsorption and selectivity of CAU-8: a combined DFT and GCMC simulation study