Computational characterization and prediction of metal–organic framework properties

•An introductory review of the computational chemistry methods commonly used in the field of metal–organic frameworks.•Prediction of crystal structures, geometrical properties and large-scale screening of hypothetical MOFs.•Thermal, mechanical and electronic properties of MOFs.•Simulation of adsorption of fluids and fluid mixtures in MOFs.

In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal–organic frameworks (MOFs), to describe or predict the structures themselves and characterize their various properties, either at the quantum chemical level or through classical molecular simulation. We discuss the methods for the prediction of crystal structures, geometrical properties and large-scale screening of hypothetical MOFs, as well as their thermal and mechanical properties. A separate section deals with the simulation of adsorption of fluids and fluid mixtures in MOFs.

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