Publications of Karsten Reuter

Palagin, D.; Reuter, K.: Evaluation of endohedral doping of hydrogenated Si fullerenes as a route to magnetic Si building blocks. Physical Review B 86 (4), 045416 (2012)

Maestri, M.; Reuter, K.: Molecular-level understanding of WGS and reverse WGS reactions on Rh through hierarchical multiscale approach. Chemical Engineering Science 74, pp. 296 - 299 (2012)

Ren, X.; Rinke, P.; Blum, V.; Wieferink, J.; Tkatchenko, A.; Sanfilippo, A. G.; Reuter, K.; Scheffler, M.: Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions. New Journal of Physics 14 (5), 053020 (2012)

Denysenko, D.; Werner, T.; Grzywa, M.; Puls, A.; Hagen, V.; Eickerling, G.; Jelic, J.; Reuter, K.; Volkmer, D.: Reversible gas-phase redox processes catalyzed by Co-exchanged MFU-4l(arge). Chemical Communications 48 (9), pp. 1236 - 1238 (2012)

Goikoetxea, I.; Beltrán, J.; Meyer, J.; Juaristi, J. I.; Alducin, M.; Reuter, K.: Non-adiabatic effects during the dissociative adsorption of O₂ at Ag(111)? A first-principles divide and conquer study. New Journal of Physics 14 (1), 013050 (2012)

Maurer, R. J.; Reuter, K.: Assessing computationally efficient isomerization dynamics: ΔSCF density-functional theory study of azobenzene molecular switching. The Journal of Chemical Physics 135 (22), 224303 (2011)

Abufager, P. N.; Canchaya, J. G. S.; Wang, Y.; Alcamí, M.; Martín, F.; Soria, L. A.; Martiarena, M. L.; Reuter, K.; Busnengo, H. F.: Theoretical study of the structure of self-assembled monolayers of short alkylthiolates on Au(111) and Ag(111): the role of induced substrate reconstruction and chain–chain interactions. Physical Chemistry Chemical Physics 13 (20), pp. 9353 - 9362 (2011)

Meyer, J.; Reuter, K.: Electron–hole pairs during the adsorption dynamics of O₂ on Pd(100): exciting or not? New Journal of Physics 13, 085010 (2011)

Matera, S.; Meskine, H.; Reuter, K.: Adlayer inhomogeneity without lateral interactions: Rationalizing correlation effects in CO oxidation at RuO2(110) with first-principles kinetic Monte Carlo. The Journal of Chemical Physics 134, 064713 (2011)

Abufager, P.N.; Soria, L. A.; Martiaren, M.L.; Reuter, K.; Busnengo, H.F.: Structure of the methylthiolate monolayer on Ag (1 1 1): The role of substrate vacancies. Chemical Physics Letters 503 (1-3), pp. 71 - 74 (2011)

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)