Publications of Karsten Reuter

Sirtl, T.; Schlögl, S.; Rastgoo-Lahrood, A.; Jelic, J.; Neogi, S.; Schmittel, M.; Heckl, W. M.; Reuter, K.; Lackinger, M.: Control of Intermolecular Bonds by Deposition Rates at Room Temperature: Hydrogen Bonds versus Metal Coordination in Trinitrile Monolayers. Journal of the American Chemical Society 135 (2), pp. 691 - 695 (2013)

Maurer, R. J.; Reuter, K.: Bistability Loss as a Key Feature in Azobenzene (Non-)Switching on Metal Surfaces. Angewandte Chemie 124 (48), pp. 12175 - 12177 (2012)

Maurer, R. J.; Reuter, K.: Bistability Loss as a Key Feature in Azobenzene (Non-)Switching on Metal Surfaces. Angewandte Chemie International Edition 51 (48), pp. 12009 - 12011 (2012)

Matera, S.; Reuter, K.: When atomic-scale resolution is not enough: Spatial effects on in situ model catalyst studies. Journal of Catalysis 295, pp. 261 - 268 (2012)

Brete, D.; Przyrembel, D.; Eickhoff, C.; Carley, R.; Freyer, W.; Reuter, K.; Gahl, C.; Weinelt, M.: Mixed self-assembled monolayers of azobenzene photoswitches with trifluoromethyl and cyano end groups. Journal of Physics: Condensed Matter 24 (39), 394015 (2012)

Sabbe, M. K.; Reyniers, M.-F.; Reuter, K.: First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs. Catalysis Science & Technology 2 (10), pp. 2010 - 2024 (2012)

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)