Chapter 5: Spectroscopic and Catalytic Properties

The computational simulation of materials is a powerful tool to understand experimental results, establish structure–property relationships and guide future developments in the field. Density functional theory (DFT), applied to either extended periodic structures or finite-size molecular clusters, is the method of choice when computing the electronic structure of porous materials. This chapter starts with a set of general guidelines to properly choose methods and models for quantum mechanical simulations. It then follows with a diverse and representative collection of studies showcasing the characterisation through spectroscopy and catalytic properties via mechanistic investigations, with focus on metal–organic frameworks and covalent organic frameworks.