Molecular simulations to understand and to design porous organic molecules

In this short review, we discuss the recent application of molecular modelling and electronic structure calculations to the study of porous organic molecular materials. We focus on the particular challenges to modelling porous materials comprising discrete organic molecules in comparison with framework materials that are interconnected in 3-dimensions by chemical bonds. We also highlight the modular nature of porous molecular organic crystals, and illustrate the potential of small scale calculations on individual units to yield insights into the solution phase and solid state behaviour of these materials. Finally, we discuss the future for this growing field, which promises in the longer term the use of simulations as a design tool for crystal engineering of porous molecular solids.