Intermolecular Interactions: Surfaces, Molecules, and Molecular Crystals

Abstract: In the last century, the nature of strong interactions between atoms, being responsible for the configuration and conformation of molecules, was the focus of chemical research activities. Nowadays, in modern quantum chemistry, such strong interactions are rather well understood and have become an indispensable tool for all fields of chemistry. However, the description of weak interactions between atoms and molecules, which are responsible for the characteristics of the solid state, mostly remains unsolved and, therefore, attracts considerable attention.

In recent years, theoretical chemistry has contributed efficiently to the desired knowledge, as demonstrated by the rapidly increasing number of papers in computational chemistry on the topic of non-covalent interactions. Various methods are available for computations, whereas the development, assessment and combinations of these methods are at the centre of this presentation. The computational applications are manifold: They range from the intermolecular interactions between molecules [1,2,3,4] to molecular arrangements on surfaces [5,6,7] and in molecular crystals [8,9,10,11]. For the latter, its implications for the recent blind test of organic crystal structure prediction methods will be discussed.