Research interests

 

By approximating the Schrödinger equation in the context of density functional theory, the quantum mechanical properties of larger solids or molecules can be calculated accurately. Thus, in addition to chemical bonds, charge transfer processes and - by considering external fields - optical properties of real systems can be predicted.

 

Beyond static properties, molecular dynamics simulations allow the study of dynamic processes. If the underlying potential is derived from electronic structure calculations, for example, the breaking of chemical bonds as well as light-induced isomerizations can be described. However, by using classical force fields, much larger systems, such as DNA strands in solution, can be simulated over several microseconds.

 

  • Development of OLEDs

     

    Organometallic complexes can be used as a basis for organic light-emitting diodes (OLEDs) with up to 100% quantum efficiency. Ab initio simulations can guide the design process by predicting the emission wavelength and the arrangement of molecules on surfaces [1].

                  

    [1] Phys. Chem. Chem Phys., 20 (2018) 24921-24926

  • Development of organic solar cells

     

    Organic solar cells are attracting increasing attention as a flexible and cost-effective alternative to conventional technology [2]. Multiscale simulations can be used to calculate structural and electronic properties of different compositions in order to further increase the efficiency of organic solar cells.

  • N-heterocyclic carbenes

     

    Carbenes form strong covalent bonds and can thus donate electron density. As a result, they can attract atoms from gold surfaces and form mobile complexes [4] or improve the catalytic properties of nanoparticles [5].
                          

     

  • Metal-bridged DNA

     

    Metal-bridged DNA is designed to combine the stability and directional synthesis of DNA with the conductive properties of metals to be used as a nano-cable in the future, for example. Simulations allow the binding structure of the metals in the DNA, as well as the incorporation processes of the metals into the DNA to investigate.

  • 2d materials

    Chemical treatment with superacids can fill defects in two-dimensional molybdenum disulfide and significantly increase the photoluminescence yield [6]. In addition, switchable azo molecules can be used to control the interaction between two monolayers.