Publikationen von Karsten Reuter

Palagin, D., M. Gramzow und K. Reuter: On the stability of “non-magic” endohedrally doped Si clusters: A first-principles sampling study of MSi+ 16 (M = Ti,V,Cr). The Journal of Chemical Physics 134, 244705 (2011).

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

Carbogno, C., J. Behler, K. Reuter und 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 und 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 und 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 und 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 und 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 und K. Reuter: Oxygen adsorption on stepped Pd(100) surfaces. Surface science 604, 1813–1819 (2010).

Matera, S. und 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 und 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 und 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 und 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 und 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 und M. Scheffler: Ab initio molecular simulations with numeric atom-centered orbitals. Computer Physics Communications 180, 2175–2196 (2009).

Froltsov, V.A. und 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 und 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. und 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 und 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. und 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 und 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).