J. Rogal, K. Reuter and M. Scheffler: CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study. Physical Review B77 (15), 155410–1-155410–12 (2008).
J.R. Kitchin, K. Reuter and M. Scheffler: Alloy surface segregation in reactive environments: First-principles atomistic thermodynamics study of Ag3Pd(111) in oxygen atmospheres. Physical Review B77 (7), 075437–1-075437–12 (2008).
M. Rieger, J. Rogal and K. Reuter: Effect of surface nanostructure on temperature programmed reaction spectroscopy: First-principles kinetic Monte Carlo simulations of CO oxidation at RuO2(110). Physical Review Letters100 (1), 016105–1-016105–4 (2008).
R. Schmidt, E. McNellis, W. Freyer, D. Brete, T. Gießel, C. Gahl, K. Reuter and M. Weinelt: Azobenzene-functionalized alkanethiols in self-assembled monolayers on gold. Applied Physics A93 (2), 267–275 (2008).
Q.-M. Hu, K. Reuter and M. Scheffler: 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 Letters99 (16), 169903 (2007).
B. Temel, H. Meskine, K. Reuter, M. Scheffler and H. Metiu: Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions?The Journal of Chemical Physics126 (20), 204711 (2007).
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 B56 (3), 173–176 (2007).
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 Letters98 (17), 176103 (2007).
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 Letters98 (4), 046101 (2007).
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 B74 (12), 125414 (2006).
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 Letters96 (14), 146101 (2006).
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 B73 (3), 035404 (2006).