Publications of Karsten Reuter

Matera, S.; Maestri, M.; Cuoci∥, A.; Reuter, K.: Predictive-Quality Surface Reaction Chemistry in Real Reactor Models: Integrating First-Principles Kinetic Monte Carlo Simulations into Computational Fluid Dynamics. ACS Catalysis 4 (11), pp. 4081 - 4092 (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)

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

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)

Savoca, M.; Langer, J.; Harding, D. J.; Palagin, D.; Reuter, K.; Dopfer, O.; Fielicke, A.: Vibrational spectra and structures of bare and Xe-tagged cationic Si_nO_m⁺ clusters. The Journal of Chemical Physics 141 (10), 104313 (2014)

Schneider, J.; Reuter, K.: Efficient Calculation of Microscopic Dissolution Rate Constants: The Aspirin–Water Interface. The Journal of Physical Chemistry Letters 5 (21), pp. 3859 - 3862 (2014)

Schneider, J.; Zheng, C.; Reuter, K.: Thermodynamics of surface defects at the aspirin/water interface. The Journal of Chemical Physics 141 (12), 124702 (2014)

Zaum, C.; Meyer, J.; Reuter, K.; Morgenstern, K.: Quantitative determination of a nano-object's atom density without atomic resolution. Physical Review B 90 (16), 165418 (2014)

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)

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)

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)

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)

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)

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)

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)

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)

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

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)