Computational modeling to assist in the discovery of supramolecular materials

Computational modeling is increasingly used to assist in the discovery of supramolecular materials. Supramolecular materials are typically primarily built from organic components that are self‐assembled through noncovalent bonding and have potential applications, including in selective binding, sorption, molecular separations, catalysis, optoelectronics, sensing, and as molecular machines. In this review, the key areas where computational prediction can assist in the discovery of supramolecular materials, including in structure prediction, property prediction, and the prediction of how to synthesize a hypothetical material are discussed, before exploring the potential impact of artificial intelligence techniques on the field. Throughout, the importance of close integration with experimental materials discovery programs will be highlighted. A series of case studies from the author's work across some different supramolecular material classes will be discussed, before finishing with a discussion of the outlook for the field.