Publications of Karsten Reuter

Rieger, M.; Rogal, J.; Reuter, K.: Effect of surface nanostructure on temperature programmed reaction spectroscopy: First-principles kinetic Monte Carlo simulations of CO oxidation at RuO₂(110). Physical Review Letters 100 (1), pp. 016105-1 - 016105-4 (2008)

Schmidt, R.; McNellis, E.; Freyer, W.; Brete, D.; Gießel, T.; Gahl, C.; Reuter, K.; Weinelt, M.: Azobenzene-functionalized alkanethiols in self-assembled monolayers on gold. Applied Physics A 93 (2), pp. 267 - 275 (2008)

Hu, Q.-M.; Reuter, K.; Scheffler, M.: Erratum: Towards an exact treatment of exchange and correlation in materials: Application to the ``CO adsorption puzzle'' and other systems [Phys. Rev. Lett. 98, 176103 (2007)]. Physical Review Letters 99 (16), 169903 (2007)

Behler, J.; Lorenz, S.; Reuter, K.: Representing molecule-surface interactions with symmetry-adapted neural networks. The Journal of Chemical Physics 127 (1), 014705 (2007)

Zhang, Y.; Blum, V.; Reuter, K.: Accuracy of first-principles lateral interactions: Oxygen at Pd(100). Physical Review B 75 (23), 235406, pp. 1 - 14 (2007)

Temel, B.; Meskine, H.; Reuter, K.; Scheffler, M.; Metiu, H.: Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions? The Journal of Chemical Physics 126 (20), 204711 (2007)

Rogal, J.; Reuter, K.; Scheffler, M.: CO oxidation at Pd(100): A first-principles constrained thermodynamics study. Physical Review B 75 (20), 205433 (2007)

Cano-Cortés, L.; Dolfen, A.; Merino, J.; Behler, J.; Delley, B.; Reuter, K.; Koch, E.: Spectral broadening due to the long-range Coulomb interactions in the molecular metal TTF-TCNQ. The European Physical Journal B 56 (3), pp. 173 - 176 (2007)

Hu, Q.-M.; Reuter, K.; Scheffler, M.: Towards an exact treatment of exchange and correlation in materials: Application to the "CO adsorption puzzle" and other systems. Physical Review Letters 98 (17), 176103 (2007)

Behler, J.; Delley, B.; Reuter, K.; Scheffler, M.: Nonadiabatic potential-energy surfaces by constrained density-functional theory. Physical Review B 75 (11), 115409 (2007)

Reuter, K.; Scheffler, M.: Erratum: Composition, structure, and stability of RuO₂(110) as a function of oxygen pressure [Phys. Rev. B 65, 035406 (2001)]. Physical Review B 75 (4), 049901 (2007)

Rogal, J.; Reuter, K.; Scheffler, M.: First-principles statistical mechanics study of the stability of a subnanometer thin surface oxide in reactive environments: CO oxidation at Pd(100). Physical Review Letters 98 (4), 046101 (2007)

Reuter, K.: Insight into a pressure and materials gap: CO oxidation at "Ruthenium" catalysts. Oil & Gas Science and Technology 61 (4), pp. 471 - 477 (2006)

Zhang, Y.; Rogal, J.; Reuter, K.: Density-functional theory investigation of oxygen adsorption at Pd(11N) vicinal surfaces (N=3,5,7): Influence of neighboring steps. Physical Review B 74 (12), 125414 (2006)

Schnadt, J.; Michaelides, A.; Knudsen, J.; Vang, R. T.; Reuter, K.; Lægsgaard, E.; Scheffler, M.; Besenbacher, F.: Revisiting the structure of the p(4 x 4) surface oxide on Ag(111). Physical Review Letters 96 (14), 146101 (2006)

Reuter, K.; Scheffler, M.: First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation at RuO₂(110). Physical Review B 73 (4), 045433 (2006)

Kiejna, A.; Kresse, G.; Rogal, J.; De Sarkar, A.; Reuter, K.; Scheffler, M.: Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces. Physical Review B 73 (3), 035404 (2006)

Michaelides, A.; Reuter, K.; Scheffler, M.: When seeing is not believing: Oxygen on Ag(111), a simple adsorption system? The Journal of Vacuum Science and Technology A 23 (6), pp. 1487 - 1497 (2005)

Todorova, M.; Reuter, K.; Scheffler, M.: Density-functional theory study of the initial oxygen incorporation in Pd(111). Physical Review B 71 (19), 195403 (2005)

Behler, J.; Delley, B.; Lorenz, S.; Reuter, K.; Scheffler, M.: Dissociation of O₂ at Al(111): The role of spin selection rules. Physical Review Letters 94 (3), 036104 (2005)