Publications of Karsten Reuter

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

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

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

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

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

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

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

McNellis, E. R.; Bronner, C.; Meyer, J.; Weinelt, M.; Tegeder, P.; Reuter, K.: 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, pp. 6404 - 6412 (2010)

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

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

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

Guhl, H.; Miller, W.; Reuter, K.: 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), pp. 372 - 376 (2010)

Li, F.; Allegretti, F.; Surnev, S.; Netzer, F. P.; Zhang, Y.; Zhang, W.-B.; Reuter, K.: Oxygen adsorption on stepped Pd(100) surfaces. Surface science 604, pp. 1813 - 1819 (2010)

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

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

Schnadt, J.; Knudsen, J.; Hu, X. L.; Michaelides, A.; Vang, R. T.; Reuter, K.; Li, Z.; Lægsgaard, E.; Scheffler, M.; Besenbacher, F.: Experimental and theoretical study of oxygen adsorption structures on Ag(111). Physical Review B 80 (7), 075424 (2009)

McNellis, E.; Meyer, J.; Baghi, A. D.; Reuter, K.: 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), pp. 035414-1 - 035414-10 (2009)

Blum, V.; Gehrke, R.; Hanke, F.; Havu, P.; Havu, V.; Ren, X.; Reuter, K.; Scheffler, M.: Ab initio molecular simulations with numeric atom-centered orbitals. Computer Physics Communications 180, pp. 2175 - 2196 (2009)