Publications of Karsten Reuter

Meyer, J. and K. Reuter: Modeling Heat Dissipation at the Nanoscale: An Embedding Approach for Chemical Reaction Dynamics on Metal Surfaces. Angewandte Chemie International Edition 53 (18), 4721–4721 (2014).

Meyer, J. and K. Reuter: Modellierung von Wärmedissipation auf der Nanoskala: ein Einbettungsansatz für chemische Reaktionen auf Metalloberflächen. Angewandte Chemie 126 (18), 4813–4816 (2014).

Goikoetxea, I., J. Meyer, J.I. Juaristi, M. Alducin and K. Reuter: Role of Physisorption States in Molecular Scattering: A Semilocal Density-Functional Theory Study on O₂/Ag(111). Physical Review Letters 112 (15), 156101 (2014).

Hoffmann, M.J. and K. Reuter: CO Oxidation on Pd(100) Versus PdO(101)-(5–√×5–√)R27∘: First-Principles Kinetic Phase Diagrams and Bistability Conditions. Topics in Catalysis 57 (1-4), 159–170 (2014).

Mercurio, G., R.J. Maurer, S. Hagen, F. Leyssner, J. Meyer, P. Tegeder, S. Soubatch, K. Reuter and F.S. Tautz: X-ray standing wave simulations based on Fourier vector analysis as a method to retrieve complex molecular adsorption geometries. Frontiers in Physics 2 (2), 1–13 (2014).

Abufager, P.N., G. Zampieri, K. Reuter, M.L. Martiarena and H.F. Busnengo: Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages. The Journal of Physical Chemistry C 118 (1), 290–297 (2014).

Jelic, J., D. Denysenko, D. Volkmer and K. Reuter: Computational screening study towards redox-active metal-organic frameworks. New Journal of Physics 15 (11), 115004 (2013).

Schott, V., H. Oberhofer, A. Birkner, M. Xu, Y. Wang, M. Muhler, K. Reuter and C. Wöll: Chemical Activity of Thin Oxide Layers: Strong Interactions with the Support Yield a New Thin-Film Phase of ZnO. Angewandte Chemie International Edition 52 (45), 11925–11929 (2013).

Schott, V., H. Oberhofer, A. Birkner, M. Xu, Y. Wang, M. Muhler, K. Reuter and C. Wöll: Chemische Aktivität von dünnen Oxidschichten: Starke Träger- Wechselwirkungen ergeben eine neue ZnO-Dünnfilmphase. Angewandte Chemie 125 (45), 12143–12147 (2013).

Wang, T., J. Jelic, D. Rosenthal and K. Reuter: Exploring Pretreatment–Morphology Relationships: Ab Initio Wulff Construction for RuO₂ Nanoparticles under Oxidising Condition. ChemCatChem 5 (11), 3398–3403 (2013).

Gopakumar, T.G., T. Davran-Candan, J. Bahrenburg, R.J. Maurer, F. Temps, K. Reuter and R. Berndt: Broken Symmetry of an Adsorbed Molecular Switch Determined by Scanning Tunneling Spectroscopy. Angewandte Chemie 125 (42), 11213–11216 (2013).

Gopakumar, T.G., T. Davran-Candan, J. Bahrenburg, R.J. Maurer, F. Temps, K. Reuter and R. Berndt: Broken Symmetry of an Adsorbed Molecular Switch Determined by Scanning Tunneling Spectroscopy. Angewandte Chemie International Edition 52 (42), 11007–11010 (2013).

Palagin, D., T. Teufl and K. Reuter: Multidoping of Si Cages: High Spin States beyond the Single-Dopant Septet Limit. The Journal of Physical Chemistry C 117 (31), 16182–16186 (2013).

Bukas, V.J., J. Meyer, M. Alducin and K. Reuter: Ready, Set and no Action: A Static Perspective on Potential Energy Surfaces commonly used in Gas-Surface Dynamics. Zeitschrift für Physikalische Chemie 227, 1523–1542 (2013).

Mercurio, G., R.J. Maurer, W. Liu, S. Hagen, F. Leyssner, P. Tegeder, J. Meyer, A. Tkatchenko, S. Soubatch, K. Reuter and F.S. Tautz: Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111). Physical Review B 88 (3), 035421 (2013).

Sirtl, T., J. Jelic, J. Meyer, K. Das, W.M. Heckl, W. Moritz, J. Rundgren, M. Schmittel, K. Reuter and M. Lackinger: Adsorption structure determination of a large polyaromatic trithiolate on Cu(111): combination of LEED-I(V) and DFT-vdW. Physical Chemistry Chemical Physics 15 (26), 11054–11060 (2013).

Maurer, R.J. and K. Reuter: Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT). The Journal of Chemical Physics 139 (1), 014708 (2013).

Oberhofer, H. and K. Reuter: First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts. The Journal of Chemical Physics 139 (4), 044710 (2013).

Gahl, C., D. Brete, F. Leyssner, M. Koch, E.R. McNellis, J. Mielke, R. Carley, L. Grill, K. Reuter, P. Tegeder and M. Weinelt: Coverage- and Temperature-Controlled Isomerization of an Imine Derivative on Au(111). Journal of the American Chemical Society 135 (11), 4273–4281 (2013).

Blomberg, S., M.J. Hoffmann, J. Gustafson, N.M. Martin, V.R. Fernandes, A. Borg, Z. Liu, R. Chang, S. Matera, K. Reuter and E. Lundgren: In Situ X-Ray Photoelectron Spectroscopy of Model Catalysts: At the Edge of the Gap. Physical Review Letters 110 (11), 117601 (2013).