Computational Studies Publisher



Ganjali F¹ ; Ghorbani P² ; Khaleghi N³
Source: Engineering Materials Published:2023

Abstract

Metal–organic framework (MOF) has gotten noteworthy intrigue within recent decades. In this chapter, we concentrate on highlighting both the successes and the limitations of computational methodologies for MOFs. As a case in point, we provide an advanced review of modeling investigations of gas separations in MOFs applying these new approaches and conceptions. Since the recently enhanced computational methods are normally applied in combination with the conventional ones, for continuity and clarity, some of the common approaches that have been used in MOF studies are also briefly debated here. © 2023, The Author(s), under exclusive license to Springer Nature Switzerland AG.