Publications of Karsten Reuter

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).

Wang, T., J. Jelic, D. Rosenthal and K. Reuter: Exploring Pretreatment–Morphology Relationships: Ab Initio Wulff Construction for RuO₂ Nanoparticles under Oxidising Condition. ChemCatChem 5 (11), 3398–3403 (2013).

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).

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).

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).

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).

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).

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).

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).

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).

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).

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 123 (5), 1226–1229 (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).

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).

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).

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).

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).