Publications of Karsten Reuter

Maestri, M. and K. Reuter: Semiempirical Rate Constants for Complex Chemical Kinetics: First-Principles Assessment and Rational Refinement. Angewandte Chemie International Edition 50 (5), 1194–1197 (2011).

Maestri, M. and K. Reuter: Semiempirical Rate Constants for Complex Chemical Kinetics: First-Principles Assessment and Rational Refinement. Angewandte Chemie 123 (5), 1226–1229 (2011).

Palagin, D., M. Gramzow and 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 and K. Morgenstern: Anomalous Scaling in Heteroepitaxial Island Dynamics on Ag(100). Physical Review Letters 107 (4), 046101 (2011).

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).

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).

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).

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).

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).

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).

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).

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).

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).

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

Schnadt, J., 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).

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).

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).