Schneider, W. B.; Benedikt, U.; Auer, A. A.: Interaction of platinum nanoparticles with graphitic carbon structures: A computational study. ChemPhysChem 14 (13), pp. 2984 - 2989 (2013)
Kettner, M.; Benedikt, U.; Schneider, W.; Auer, A. A.: Computational Study of Pt/Co Core-Shell Nanoparticles: Segregation, Adsorbates and Catalyst Activity. Journal of Physical Chemistry C 116 (29), pp. 15432 - 15438 (2012)
Auer, A. A.; Richter, A.; Berezkin, A. V.; Guseva, D. V.; Spange, S.: Theoretical study of twin polymerization – From chemical reactivity to structure formation. Macromolecular Theory Simulations 21 (9), pp. 615 - 628 (2012)
Benedikt, U.; Auer, A. A.; Espig, M.; Hackbusch, W.: Tensor decomposition in post-Hartree-Fock methods. I. Two-electron integrals and MP2. Journal of Chemical Physics 134 (5), 054118, pp. 1 - 12 (2011)
Berezkin, A. V.; Biedermann, P. U.; Auer, A. A.: Mesoscale simulation of network formation and structure, combining molecular dynamics and kinetic Monte Carlo approaches. European Polymer Congress 2011, Granada, Spain, June 26, 2011 - July 01, 2011. (2011)
Berezkin, A. V.; Biedermann, P. U.; Auer, A. A.: Mesoscale simulation of network formation and structure, combining molecular dynamics and kinetic Monte Carlo approaches. European Polymer Congress 2011, Granada, Spain (2011)
Challenges for Theory in Electrochemistry. Minisymposium "Challenges for Theory in Electrochemistry", MPI für Eisenforschung GmbH, Düsseldorf, Germany (2010)
Perspectives in Quantum chemistry for Electrochemistry. Minisymposium "Perspectives in Quantum chemistry for Electrochemistry", Center for Electrochemical Sciences, Ruhr-Universität Bochum, Germany (2010)
Benedikt, U.; Schneider, W.; Auer, A. A.: Oxygen Reduction Reaction on Pt-Nanoparticles: A Density-Functional Based Study. 46th Symposium on Theoretical Chemistry, STC2010, Münster, Germany (2010)
International researcher team presents a novel microstructure design strategy for lean medium-manganese steels with optimized properties in the journal Science
Hydrogen embrittlement is one of the most substantial issues as we strive for a greener future by transitioning to a hydrogen-based economy. The mechanisms behind material degradation caused by hydrogen embrittlement are poorly understood owing to the elusive nature of hydrogen. Therefore, in the project "In situ Hydrogen Platform for…
Defects at interfaces strongly impact the properties and performance of functional materials. In functional nanostructures, they become particularly important due to the large surface to volume ratio.
This ERC-funded project aims at developing an experimentally validated multiscale modelling framework for the prediction of fracture toughness of metals.
In this project, links are being established between local chemical variation and the mechanical response of laser-processed metallic alloys and advanced materials.