Publications of Karsten Reuter

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

Goikoetxea, I.; Meyer, J.; Juaristi, J. .; Alducin, M.; Reuter, K.: 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.; Reuter, K.: 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), pp. 159 - 170 (2014)

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

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

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

Schott, V.; Oberhofer, H.; Birkner, A.; Xu, M.; Wang, Y.; Muhler, M.; Reuter, K.; Wöll, C.: 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), pp. 11925 - 11929 (2013)

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

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

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

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

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

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

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

Sirtl, T.; Jelic, J.; Meyer, J.; Das, K.; Heckl, W. M.; Moritz, W.; Rundgren, J.; Schmittel, M.; Reuter, K.; Lackinger, M.: 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), pp. 11054 - 11060 (2013)

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

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

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

Palagin, D.; Reuter, K.: MSi₂₀H₂₀ Aggregates: From Simple Building Blocks to Highly Magnetic Functionalized Materials. ACS Nano 7 (2), pp. 1763 - 1768 (2013)