The chemistry of the 21st century is more likely to be the chemistry of non-covalent interactions. Such interactions are weak compared to a covalent bond but play a vital role in the field of supramolecular chemistry and biochemistry. Non-covalent interactions are the driving force in designing innovative compounds and smart materials with valuable properties. We are interested in investigating the theoretical aspects of non-covalent interactions in supramolecular assemblies by using quantum chemical tools.