Publications of Karsten Reuter

Palagin, D. and K. Reuter: MSi₂₀H₂₀ Aggregates: From Simple Building Blocks to Highly Magnetic Functionalized Materials. ACS Nano 7 (2), 1763–1768 (2013).

Sirtl, T., S. Schlögl, A. Rastgoo-Lahrood, J. Jelic, S. Neogi, M. Schmittel, W.M. Heckl, K. Reuter and M. Lackinger: 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), 691–695 (2013).

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

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

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

Brete, D., D. Przyrembel, C. Eickhoff, R. Carley, W. Freyer, K. Reuter, C. Gahl and M. Weinelt: 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., M.-F. Reyniers and K. Reuter: First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs. Catalysis Science & Technology 2 (10), 2010–2024 (2012).

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

Ren, X., P. Rinke, V. Blum, J. Wieferink, A. Tkatchenko, A.G. Sanfilippo, K. Reuter and M. Scheffler: 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., T. Werner, M. Grzywa, A. Puls, V. Hagen, G. Eickerling, J. Jelic, K. Reuter and D. Volkmer: Reversible gas-phase redox processes catalyzed by Co-exchanged MFU-4l(arge). Chemical Communications 48 (9), 1236–1238 (2012).

Goikoetxea, I., J. Beltrán, J. Meyer, J.I. Juaristi, M. Alducin and K. Reuter: 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. and K. Reuter: 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., J.G.S. Canchaya, Y. Wang, M. Alcamí, F. Martín, L.A. Soria, M.L. Martiarena, K. Reuter and H.F. Busnengo: 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), 9353–9362 (2011).

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

Matera, S., H. Meskine and K. Reuter: 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., L.A. Soria, M.L. Martiaren, K. Reuter and H.F. Busnengo: Structure of the methylthiolate monolayer on Ag (1 1 1): The role of substrate vacancies. Chemical Physics Letters 503 (1-3), 71–74 (2011).

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).