Publications of Karsten Reuter

Journal Article (292)

2007
Journal Article
J. Rogal, K. Reuter and M. Scheffler: CO oxidation at Pd(100): A first-principles constrained thermodynamics study. Physical Review B 75 (20), 205433 (2007).
Journal Article
L. Cano-Cortés, A. Dolfen, J. Merino, J. Behler, B. Delley, K. Reuter and E. Koch: Spectral broadening due to the long-range Coulomb interactions in the molecular metal TTF-TCNQ. The European Physical Journal B 56 (3), 173–176 (2007).
Journal Article
Q.-M. Hu, K. Reuter and M. Scheffler: 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).
Journal Article
J. Behler, B. Delley, K. Reuter and M. Scheffler: Nonadiabatic potential-energy surfaces by constrained density-functional theory. Physical Review B 75 (11), 115409 (2007).
Journal Article
K. Reuter and M. Scheffler: 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).
Journal Article
J. Rogal, K. Reuter and M. Scheffler: 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).
2006
Journal Article
K. Reuter: Insight into a pressure and materials gap: CO oxidation at "Ruthenium" catalysts. Oil & Gas Science and Technology 61 (4), 471–477 (2006).
Journal Article
Y. Zhang, J. Rogal and K. Reuter: 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).
Journal Article
J. Schnadt, A. Michaelides, J. Knudsen, R.T. Vang, K. Reuter, E. Lægsgaard, M. Scheffler and F. Besenbacher: Revisiting the structure of the p(4 x 4) surface oxide on Ag(111). Physical Review Letters 96 (14), 146101 (2006).
Journal Article
K. Reuter and M. Scheffler: First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation at RuO2(110). Physical Review B 73 (4), 045433 (2006).
Journal Article
A. Kiejna, G. Kresse, J. Rogal, A. De Sarkar, K. Reuter and M. Scheffler: Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces. Physical Review B 73 (3), 035404 (2006).
2005
Journal Article
A. Michaelides, K. Reuter and M. Scheffler: When seeing is not believing: Oxygen on Ag(111), a simple adsorption system? The Journal of Vacuum Science and Technology A 23 (6), 1487–1497 (2005).
Journal Article
M. Todorova, K. Reuter and M. Scheffler: Density-functional theory study of the initial oxygen incorporation in Pd(111). Physical Review B 71 (19), 195403 (2005).
Journal Article
J. Behler, B. Delley, S. Lorenz, K. Reuter and M. Scheffler: Dissociation of O2 at Al(111): The role of spin selection rules. Physical Review Letters 94 (3), 036104 (2005).
2004
Journal Article
Q. Sun, K. Reuter and M. Scheffler: Hydrogen adsorption at RuO2(110): Density-functional calculations. Physical Review B 70, 235402–1-235402–12 (2004).
Journal Article
K. Reuter, D. Frenkel and M. Scheffler: The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics. Physical Review Letters 93, 116105–1-116105–4 (2004).
Journal Article
M. Todorova, K. Reuter and M. Scheffler: Oxygen overlayers on Pd(111) studied by density functional theory. The Journal of Physical Chemistry B 108 (38), 14477–14483 (2004).
Journal Article
J. Rogal, K. Reuter and M. Scheffler: Thermodynamic stability of PdO surfaces. Physical Review B 69 (7), 075421 (2004).
Journal Article
K. Reuter and M. Scheffler: Oxide formation at the surface of late 4d transition metals: insights from first-principles atomistic thermodynamics. Applied Physics A 78, 793–798 (2004).
Journal Article
E. Lundgren, J. Gustafson, A. Mikkelsen, J.N. Andersen, A. Stierle, H. Dosch, M. Todorova, J. Rogal, K. Reuter and M. Scheffler: Kinetic hindrance during the initial oxidation of Pd(100) at ambient pressures. Physical Review Letters 92, 046101–1-046101–4 (2004).
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