nanocellulose; computational chemistry; metal-DNA; core level spectroscopy; XPS; high performance computing; simulations; GW
Scarbath-Evers Laura Katharina, Todorović Milica, Golze Dorothea, Hammer René, Widdra Wolf, Sebastiani Daniel, Rinke Patrick (2019), Gold diggers: Altered reconstruction of the gold surface by physisorbed aromatic oligomers, in Physical Review Materials
, 3(1), 011601-011601.
Golze Dorothea, Wilhelm Jan, van Setten Michiel J., Rinke Patrick (2018), Core-Level Binding Energies from GW : An Efficient Full-Frequency Approach within a Localized Basis, in Journal of Chemical Theory and Computation
, 14(9), 4856-4869.
Chen Xi, Makkonen Esko, Golze Dorothea, Lopez-Acevedo Olga (2018), Silver-Stabilized Guanine Duplex: Structural and Optical Properties, in The Journal of Physical Chemistry Letters
, 9(16), 4789-4794.
This proposal addresses the development of theoretical spectroscopy to study the core levels of molecules. An important core-level technique is X-ray photoelectron spectroscopy (XPS), which can assess the binding energy of the core electrons. XPS is a powerful tool to elucidate the chemical structure of molecules, materials and liquids and to monitor adsorption processes at surfaces. The accurate simulation of XP spectra is important to support the interpretation of experimental XPS data of complex molecules. The workhorse of electronic structure simulations, density functional theory (DFT), fails to reproduce relevant spectroscopic properties. Accurate simulations of XP spectra can be achieved with the GW method. The latter is computationally more expensive than DFT and is currently restricted to system sizes of less than 200 atoms. For this project, I propose to advance the GW method for application to large molecules of several hundreds of atoms. The new efficient GW approach will be used to simulate XP spectra of metal-DNA clusters, which have recently attracted attention due to their possible application in biochemistry and nanotechnology. The method will be further applied to nanocellulose, which could become a new „super material“ due to its potential to replace glass, steel and plastic. For the applications, I will work in close collaboration with experimentalists.