Publications of Karsten Reuter

Journal Article (316)

2010
Journal Article
H. Guhl, W. Miller and K. Reuter: Oxygen adatoms at SrTiO3(001): A density-functional theory study. Surface science: a journal devoted to the physics and chemistry of interfaces 604 (3-4), 372–376 (2010).
Journal Article
F. Li, F. Allegretti, S. Surnev, F.P. Netzer, Y. Zhang, W.-B. Zhang and K. Reuter: Oxygen adsorption on stepped Pd(100) surfaces. Surface science 604, 1813–1819 (2010).
Journal Article
S. Matera and K. Reuter: Transport limitations and bistability for in situ CO oxidation at RuO2(110): First-principles based multiscale modeling. Physical Review B 82 (08), 085446 (2010).
2009
Journal Article
E.R. McNellis, J. Meyer and K. Reuter: Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions. Physical Review B 80 (20), 205414 (2009).
Journal Article
S. Matera and K. Reuter: First-principles approach to heat and mass transfer effects in model catalyst studies. Catalysis Letters 133 (1-2), 156–159 (2009).
Journal Article
J. Schnadt, J. Knudsen, X.L. Hu, A. Michaelides, R.T. Vang, K. Reuter, Z. Li, E. Lægsgaard, M. Scheffler and F. Besenbacher: Experimental and theoretical study of oxygen adsorption structures on Ag(111). Physical Review B 80 (7), 075424 (2009).
Journal Article
E. McNellis, J. Meyer, A.D. Baghi and K. Reuter: 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), 035414–1-035414–10 (2009).
Journal Article
V. Blum, R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter and M. Scheffler: Ab initio molecular simulations with numeric atom-centered orbitals. Computer Physics Communications 180, 2175–2196 (2009).
Journal Article
V.A. Froltsov and K. Reuter: Robustness of 'cut and splice' genetic algorithms in the structural optimization of atomic clusters. Chemical Physics Letters 473, 363–366 (2009).
Journal Article
S. Lizzit, Y. Zhang, K.L. Kostov, L. Petaccia, A. Baraldi, D. Menzel and K. Reuter: O- and H-induced surface core level shifts on Ru(0001): prevalence of the additivity rule. Journal of Physics: Condensed Matter 21 (13), 134009–1-134009–9 (2009).
Journal Article
R. Gehrke and K. Reuter: Assessing the efficiency of first-principles basin-hopping sampling. Physical Review B 79 (8), 085412–1-085412–10 (2009).
Journal Article
R. Gehrke, P. Gruene, A. Fielicke, G. Meijer and K. Reuter: Nature of Ar bonding to small Co+n clusters and its effect on the structure determination by far-infrared absorption spectroscopy. Journal of Chemical Physics 130 (3), 034306 (2009).
Journal Article
H. Meskine, S. Matera, M. Scheffler, K. Reuter and H. Metiu: Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations. Surface Science 603 (10-12), 1724–1730 (2009).
2008
Journal Article
Y. Zhang and K. Reuter: First-principles statistical mechanics approach to step decoration at surfaces. Chemical Physics Letters 465 (4-6), 303–306 (2008).
Journal Article
C. Carbogno, J. Behler, A. Groß and K. Reuter: Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111). Physical Review Letters 101 (9), 096104 (2008).
Journal Article
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 B 77 (15), 155410–1-155410–12 (2008).
Journal Article
J. Behler, K. Reuter and M. Scheffler: Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface. Physical Review B 77 (11), 115421–1-115421–16 (2008).
Journal Article
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 B 77 (7), 075437–1-075437–12 (2008).
Journal Article
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 Letters 100 (1), 016105–1-016105–4 (2008).
Journal Article
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 A 93 (2), 267–275 (2008).
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