Publications of Karsten Reuter

Zaum, C., M. Rieger, K. Reuter and K. Morgenstern: Anomalous Scaling in Heteroepitaxial Island Dynamics on Ag(100). Physical Review Letters 107 (4), 046101 (2011).

Carbogno, C., J. Behler, K. Reuter and A. Groß: Signatures of nonadiabatic O₂ dissociation at Al(111): First-principles fewest-switches study. Physical Review B 81 (3), 035410 (2010).

Gahl, C., R. Schmidt, D. Brete, E.R. McNellis, W. Freyer, R. Carley, K. Reuter and M. Weinelt: Structure and excitonic coupling in self-assembled monolayers of azobenzene-functionalized alkanethiols. Journal of the American Chemical Society 132 (6), 1831–1838 (2010).

Guhl, H., W. Miller and K. Reuter: Water adsorption and dissociation on SrTiO₃(001) revisited: A density functional theory study. Physical Review B 81 (15), 155455 (2010).

Guhl, H., 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).

Jelić, J., K. Reuter and R. Meyer: The role of surface oxides in NO_x storage reduction catalysts. ChemCatChem: heterogeneous & homogeneous & bio-catalysis 2 (6), 658–660 (2010).

Li, F., 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).

Matera, S. 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).

McNellis, E.R., C. Bronner, J. Meyer, M. Weinelt, P. Tegeder and K. Reuter: Azobenzene versus 3,3,5,5-tetra-tert-butyl-azobenzene (TBA) at Au(111): characterizing the role of spacer groups. Physical Chemistry Chemical Physics 12, 6404–6412 (2010).

McNellis, E.R., G. Mercurio, S. Hagen, F. Leyssner, J. Meyer, S. Soubatch, M. Wolf, K. Reuter, P. Tegeder and F.S. Tautz: Bulky spacer groups – A valid strategy to control the coupling of functional molecules to surfaces? Chemical Physics Letters 499 (4-6), 247–249 (2010).

Mercurio, G., E.R. McNellis, I. Martin, S. Hagen, F. Leyssner, S. Soubatch, J. Meyer, M. Wolf, P. Tegeder, F.S. Tautz and K. Reuter: Structure and energetics of azobenzene on Ag(111): Benchmarking semiempirical dispersion correction approaches. Physical Review Letters 104 (03), 036102 (2010).

Willand, A., M. Gramzow, S.A. Ghasemi, L. Genovese, T. Deutsch, K. Reuter and S. Goedecker: Structural metastability of endohedral silicon fullerenes. Physical Review B 81 (20), 201405(R)-1–201405(R)-4 (2010).

Blum, V., 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).

Froltsov, V.A. and K. Reuter: Robustness of 'cut and splice' genetic algorithms in the structural optimization of atomic clusters. Chemical Physics Letters 473, 363–366 (2009).

Gehrke, R., 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).

Gehrke, R. and K. Reuter: Assessing the efficiency of first-principles basin-hopping sampling. Physical Review B 79 (8), 085412–1-085412–10 (2009).

Lizzit, S., 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).

Matera, S. and K. Reuter: First-principles approach to heat and mass transfer effects in model catalyst studies. Catalysis Letters 133 (1-2), 156–159 (2009).

McNellis, E., 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).

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