Publications of Matthias Scheffler

Fielicke, A.; Kirilyuk, A.; Ratsch, C.; Behler, J.; Scheffler, M.; Helden, G. v.; Meijer, G.: Structure Determination of Isolated Metal Clusters via Far-Infrared Spectroscopy. Physical Review Letters 93 (2), 023401 (2004)

Ireta, J.; Neugebauer, J.; Scheffler, M.: On the accuracy of DFT for describing hydrogen bonds: Dependence on the bond directionality. The Journal of Physical Chemistry A 108 (26), pp. 5692 - 5698 (2004)

Lee, S. M.; Lee, S.-H.; Scheffler, M.: Adsorption and diffusion of a Cl adatom on the GaAs(001)-c(8x2) ζ surface. Physical Review B 69, pp. 125317-1 - 125317-6 (2004)

Lorenz, S.; Groß, A.; Scheffler, M.: Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks. Chemical Physics Letters 395 (4-6), pp. 210 - 215 (2004)

Lundgren, E.; Gustafson, J.; Mikkelsen, A.; Andersen, J.N.; Stierle, A.; Dosch, H.; Todorova, M.; Rogal, J.; Reuter, K.; Scheffler, M.: Kinetic hindrance during the initial oxidation of Pd(100) at ambient pressures. Physical Review Letters 92, pp. 046101-1 - 046101-4 (2004)

Penev, E.; Kratzer, P.; Scheffler, M.: Atomic structure of the GaAs(001)-c(4 x 4) surface: first-principles evidence for diversity of heterodimer motifs. Physical Review Letters 93 (14), pp. 146102-1 - 146102-4 (2004)

Penev, E.; Stojkovic, S.; Kratzer, P.; Scheffler, M.: Anisotropic diffusion of In adatoms on pseudomorphic In_xGa_1-xAs(001) films: First-principles total energy calculations. Physical Review B 69, pp. 115335-1 - 115335-10 (2004)

Reuter, K.; Frenkel, D.; Scheffler, M.: The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics. Physical Review Letters 93, pp. 116105-1 - 116105-4 (2004)

Reuter, K.; Scheffler, M.: Oxide formation at the surface of late 4d transition metals: insights from first-principles atomistic thermodynamics. Applied Physics A 78, pp. 793 - 798 (2004)

Rogal, J.; Reuter, K.; Scheffler, M.: Thermodynamic stability of PdO surfaces. Physical Review B 69 (7), 075421 (2004)

Sun, Q.; Reuter, K.; Scheffler, M.: Hydrogen adsorption at RuO₂(110): Density-functional calculations. Physical Review B 70, pp. 235402-1 - 235402-12 (2004)

Todorova, M.; Reuter, K.; Scheffler, M.: Oxygen overlayers on Pd(111) studied by density functional theory. The Journal of Physical Chemistry B 108 (38), pp. 14477 - 14483 (2004)

Wu, H.; Hortamani, M.; Kratzer, P.; Scheffler, M.: First-principles study of ferromagnetism in epitaxial Si-Mn thin films on Si(001). Physical Review Letters 92, 23, pp. 237202-1 - 237202-4 (2004)

Yu, D.; Scheffler, M.: First-principles study of low-index surfaces of lead. Physical Review B 70, pp. 155417-1 - 155417-8 (2004)

Da Silva, J. L. F.; Stampfl, C.; Scheffler, M.: Adsorption of Xe atoms on metal surfaces: New insights from first-principles calculations. Physical Review Letters 90 (6), 066104 (2003)

Fichthorn, K. A.; Merrick, M. L.; Scheffler, M.: Nanostructures at surfaces from substrate-mediated interactions. Physical Review B 68, pp. 041404(R)-1 - 041404(R)-4 (2003)

Ireta, J.; Neugebauer, J.; Scheffler, M.; Rojo, A.; Galván, M.: Density functional theory study of the cooperativity of hydrogen bonds in finite and infinite α-helices. The Journal of Physical Chemistry B 107 (6), pp. 1432 - 1437 (2003)

Kratzer, P.; Penev, E.; Scheffler, M.: Understanding the growth mechanisms of GaAs and InGaAs thin films by employing first-principles calculations. Applied Surface Science 216 (1-4), pp. 436 - 446 (2003)

Li, W.-X.; Stampfl, C.; Scheffler, M.: Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalyst. Physical Review Letters 90 (25), 256102 (2003)

Li, W.; Stampfl, C.; Scheffler, M.: Subsurface oxygen and surface oxide formation at Ag(111): A density-functional theory investigation. Physical Review B 67 (4), 045408 (2003)