Supramolecular polymers are a class of materials characterized by a repetition of monomer units held together by non-covalent forces such as metal coordination, π–π interactions and hydrogen bonding1–4. Compared with their covalent counterparts the unique properties of these polymers have attracted considerable attention, for instance, the self-healing ability that arises from the thermodynamic...

In 1998 John Pople and Walter Kohn shared the Nobel Prize in Chemistry for the development of wave-function theory (WFT) and density-functional theory (DFT) methods, respectively. In 2013 the Chemistry Nobel Prize was awarded to Martin Karplus, Michael Levitt, and Arieh Warshel for the development of multi-scale methods. These electronic structure methods cover a wide range of accuracy and appl...