Benedikt, U.; Schneider, W.; Auer, A. A.: Oxygen Reduktion Reaction On Pt-Nanoparticles: A Density-Functional Based Study II. Electrochemistry 2010: From Microscopic Understanding to Global Impact, Ruhr-Universität Bochum, Bochum, Germany (2010)
Schneider, W.; Auer, A. A.; Mehring, M.: Interactions of Main Group Elements and Aromatic Systems - A Theoretical Study. STC 2010 - Quantum Chemistry for Large and Complex Systems: From Theory to Algorithms and Applications, Münster, Germany (2010)
Schneider, W.; Benedikt, U.; Auer, A. A.: Oxygen Reduktion Reaction on Pt-Nanoparticles: A Density-Functional Based Study I. Electrochemistry 2010: From Microscopic Understanding to Global Impact, Ruhr-Universität Bochum, Bochum, Germany (2010)
Auer, A. A.: Grundlagen von Elektronenstrukturrechnungen. Lecture: Kompaktkurs "Grundlagen von Elektronenstrukturrechnungen", Institut für Chemie, TU Chemnitz, Germany, April 12, 2010 - July 23, 2010
The promising mechanical properties of metallic glasses (MG) such as high hardness, yield strength, and toughness [1] are desirable to exploit for structural applications. Monolithic MGs lack grains and grain boundaries; thus, the mechanical properties of MGs are depending on the chemistry as well as processing and testing conditions. However…
In order to develop more efficient catalysts for energy conversion, the relationship between the surface composition of MXene-based electrode materials and its behavior has to be understood in operando. Our group will demonstrate how APT combined with scanning photoemission electron microscopy can advance the understanding of complex relationships…
In this project we study a new strategy for the theory-guided bottom up design of beta-Ti alloys for biomedical applications using a quantum mechanical approach in conjunction with experiments. Parameter-free density functional theory calculations are used to provide theoretical guidance in selecting and optimizing Ti-based alloys...