Publications of Karsten Reuter

Journal Article (97)

Journal Article
Auer, A.; Andersen, M.; Werning, E.-M.; Hörmann, N. G.; Buller, N.; Reuter, K.; Kunze-Liebhäuser, J.: Self-activation of copper electrodes during CO electro-oxidation in alkaline electrolyte. Nature Catalysis 3 (10), pp. 797 - 803 (2020)
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Li, H.; Reuter, K.: Active-Site Computational Screening: Role of Structural and Compositional Diversity for the Electrochemical CO2 Reduction at Mo Carbide Catalysts. ACS Catalysis 10 (20), pp. 11814 - 11821 (2020)
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Hörmann, N. G.; Marzari, N.; Reuter, K.: Electrosorption at metal surfaces from first principles. npj Computational Materials 6, 136 (2020)
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Cingolani, J. S.; Deimel, M.; Köcher, S.; Scheurer, C.; Reuter, K.; Andersen, M.: Interface between graphene and liquid Cu from molecular dynamics simulations. The Journal of Chemical Physics 153 (7), 074702 (2020)
Journal Article
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)
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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)
Journal Article
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)
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Maestri, M.; Reuter, K.: Semiempirical Rate Constants for Complex Chemical Kinetics: First-Principles Assessment and Rational Refinement. Angewandte Chemie 123, pp. 1226 - 1229 (2011)
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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)
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Zaum, C.; Rieger, M.; Reuter, K.; Morgenstern, K.: Anomalous Scaling in Heteroepitaxial Island Dynamics on Ag(100). Physical Review Letters 107 (4), 046101 (2011)
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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)
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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)
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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)
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Jelić, J.; Reuter, K.; Meyer, R.: The role of surface oxides in NOx storage reduction catalysts. ChemCatChem: heterogeneous & homogeneous & bio-catalysis 2 (6), pp. 658 - 660 (2010)
Journal Article
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)
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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)
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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 at Ag(111): Benchmarking semiempirical dispersion correction approaches. Physical Review Letters 104 (03), 036102 (2010)
Journal Article
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)
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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)
Journal Article
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)
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