Molecular systems on surfaces: experiment and theory

However, despite recent advances, they are still far from being ready to use in future technological applications, mainly due to lack of our knowledge of such systems and their formation processes.

The detailed understanding of underlying chemical and physical process of such systems is not possible without a theoretical insight, often based on total energy density functional theory (DFT) calculations.

On the other hand, electron correlations effects in molecular systems are not always properly described within standard DFT formalism or system and related processes are too complex being handled on DFT level. Therefore, a close synergy between experiment and theory is mandatory to understand properly the complex molecular systems. 

We will discuss several critical examples, where the standard DFT techniques may fail: i) control of molecular spin state via non-covalent interaction; ii) formation of organometallic complexes via on-surface chemistry; and (iii) electron dynamics within a single molecule.