Assessing UFF and DFT-Tuned Force Fields for Predicting Experimental Isotherms of MOFs

Assessing UFF and DFT-Tuned Force Fields for Predicting Experimental Isotherms of MOFs Cho, Yeongsu; Teetz, Jakob; Kulik, Heather J Metal-organic frameworks (MOFs) are promising materials for gas storage and separation applications due to their high tunability and porosity. The rational design of MOFs relies on accurate computational modeling, with grand canonical Monte Carlo (GCMC) simulations frequently employed to model gas uptake. However, GCMC predictions often deviate from experimental obs