Publications of Karsten Reuter

McNellis, E.; Meyer, J.; Baghi, A. D.; Reuter, K.: Stabilizing a molecular switch at solid surfaces: A density functional theory study of azobenzene at Cu(111), Ag(111), and Au(111). Physical Review B 80 (3), pp. 035414-1 - 035414-10 (2009)

McNellis, E. R.; Meyer, J.; Reuter, K.: Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions. Physical Review B 80 (20), 205414 (2009)

Meskine, H.; Matera, S.; Scheffler, M.; Reuter, K.; Metiu, H.: Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations. Surface Science 603 (10-12), pp. 1724 - 1730 (2009)

Schnadt, J.; Knudsen, J.; Hu, X. L.; Michaelides, A.; Vang, R. T.; Reuter, K.; Li, Z.; Lægsgaard, E.; Scheffler, M.; Besenbacher, F.: Experimental and theoretical study of oxygen adsorption structures on Ag(111). Physical Review B 80 (7), 075424 (2009)

Behler, J.; Reuter, K.; Scheffler, M.: Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface. Physical Review B 77 (11), pp. 115421-1 - 115421-16 (2008)

Carbogno, C.; Behler, J.; Groß, A.; Reuter, K.: Fingerprints for spin-selection rules in the interaction dynamics of O₂ at Al(111). Physical Review Letters 101 (9), 096104 (2008)

Kitchin, J. R.; Reuter, K.; Scheffler, M.: Alloy surface segregation in reactive environments: First-principles atomistic thermodynamics study of Ag₃Pd(111) in oxygen atmospheres. Physical Review B 77 (7), pp. 075437-1 - 075437-12 (2008)

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)

Rogal, J.; Reuter, K.; Scheffler, M.: CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study. Physical Review B 77 (15), pp. 155410-1 - 155410-12 (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)

Zhang, Y.; Reuter, K.: First-principles statistical mechanics approach to step decoration at surfaces. Chemical Physics Letters 465 (4-6), pp. 303 - 306 (2008)

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

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.: 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)

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)

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.: CO oxidation at Pd(100): A first-principles constrained thermodynamics study. Physical Review B 75 (20), 205433 (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)

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)