Thorsten Klüner

TL;DR: In this article, an effective embedding potential is calculated by periodic density functional theory (DFT) and is used as a one-electron operator in subsequent cluster calculations, where the interaction of the cluster with the extended condensed phase is taken into account.

TL;DR: A thorough inquiry about existing mixed organic-inorganic perovskites was undertaken and results are in excellent agreement with the reported hybrid compounds and indicate the potential existence of 106 ABX3 combinations hitherto not discussed in the literature, giving hints for more intense research on prospective individual candidates.

TL;DR: This work presents the first ab initio prediction of localized electronic excited states in a periodically infinite condensed phase, a heretofore intractable goal and lays the foundation of a microscopic understanding of photochemistry and spectroscopy on metal surfaces.

TL;DR: Light is shed on the role of silver admixtures in the striking catalytic activity of unsupported gold nanostructures as well as on the catalytic properties of nanoporous gold (np-Au) foams probed via CO and oxygen adsorption/co-adsorption.

TL;DR: In this article, a full potential energy surface for the excited state was constructed by means of ab initocluster calculations in addition to the ground state for the NiO(100) surface, and multidimensional wave packet calculations on these two surfaces allow a detailed simulation of experimental observations, such as velocity distributions and desorption probabilities, on a full ab initio basis.