Intermolecular Interactions: Surfaces, Molecules, and Molecular Crystals

Daniel Boese

Insitute of Chemistry
University of Graz

Monday, 13th May 2024, 17:00 s.t.

The talk will be given in hybrid mode.

You can join at:
Freihaus Hörsaal 7 (HS 7)
TU Freihaus, Yellow Area, 2nd floor
Wiedner Hauptstraße 8, 1040 Vienna

Or you can join the zoom meeting:
Meeting ID: 927 3941 7554     Passcode: X74b82XE

Intermolecular Interactions: Surfaces, Molecules, and Molecular Crystals

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.

Bio of Julia Stähler