Wolf Gero Schmidt

TL;DR: This work presents a model system of a metallorganic agent that fulfills this design criterion on a technologically relevant metal support with potential impact on Au(III)-porphyrin-functionalized nanoparticles for an improved anticancer-drug delivery.

TL;DR: Intrinsic point defects in LiNbO3 are investigated from first-principles within the Slater-Janak transition state model, and the electronic structure of the investigated defects is calculated with hybrid exchange-correlation functionals, in agreement with previous hybrid density-functional theory calculations based on total-energy differences.

TL;DR: In this article, a combination of low-temperature scanning tunneling microscopy and spectroscopy experiments with density functional theory calculations discloses different registries of the pyrroles with the substrate lattice (determined and quantified with atomic precision) that cause asymmetric sub-AA{} buckling of the macrocycle and a redshift of the frontier-orbital energy gap.

TL;DR: In this article, the electronic properties of the uracil-covered Si (001) surface have been studied by density-functional calculations, and the results show that semiconductor surface electronic properties can be tuned within a very wide range by organic functionalization even with only one molecular species.

TL;DR: In this paper, the physical origin of sharp resonances in reflectance difference spectroscopy (RDS) data at the critical points of the dielectric function of bulk Si, previously assigned to surface-bulk transitions, to photon localization or to optical transitions from bound dimer states to excited dimers states is investigated.