Experimental results suggest that molecular geometry and energies can be influenced by
the presence of thin film substrates as well as surrounding molecules. It is imperative that …

This thesis addresses the adsorption properties and principles of structure formation of
organic molecules on metallic surfaces on the basis of dispersion corrected density …

The adsorption of functional molecules on insulator surfaces is of great interest to molecular
and organic electronics. Here, we present a systematic investigation of the geometric and …

The present work aims at establishing a comprehensive model for the bonding mechanism
for the adsorption of the organic prototype molecule 3, 4, 9, 10-perylenetetracarboxylic 3, 4 …

We present an extension of the DFT-D4 model [J. Chem. Phys., 2019, 150, 154122] for
periodic systems. The main new ingredients are additional reference polarizabilities for …

Adsorption of organics in the aqueous phase is an area which is experimentally difficult to
measure, while computational techniques require extensive configurational sampling of the …

Although it is recognized that the dynamic behavior of adsorbing molecules strongly affects
the entropic contribution to adsorption free energy, detailed studies of the adsorption entropy …

Self-assembled monolayers containing conjugated π systems find application in organic
electronics to functionalize and modify the electronic properties of metals and metal oxides …

A thorough understanding of the adsorption of molecules on metallic surfaces is a crucial
prerequisite for the development and improvement of functionalized materials. A prominent …

The structure of the system was investigated experimentally by means of quantitative LEED I
(V) analysis and computationally using dispersion corrected density functional theory (DFT …