Publications of Karsten Reuter

Journal Article (315)

2012
Journal Article
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).
Journal Article
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).
2011
Journal Article
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).
Journal Article
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).
Journal Article
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).
Journal Article
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).
Journal Article
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).
Journal Article
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).
Journal Article
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).
Journal Article
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).
Journal Article
Zaum, C., M. Rieger, K. Reuter and K. Morgenstern: Anomalous Scaling in Heteroepitaxial Island Dynamics on Ag(100). Physical Review Letters 107 (4), 046101 (2011).
2010
Journal Article
McNellis, E.R., G. Mercurio, S. Hagen, F. Leyssner, J. Meyer, S. Soubatch, M. Wolf, K. Reuter, P. Tegeder and F.S. Tautz: Bulky spacer groups – A valid strategy to control the coupling of functional molecules to surfaces? Chemical Physics Letters 499 (4-6), 247–249 (2010).
Journal Article
Willand, A., M. Gramzow, S.A. Ghasemi, L. Genovese, T. Deutsch, K. Reuter and S. Goedecker: Structural metastability of endohedral silicon fullerenes. Physical Review B 81 (20), 201405(R)-1–201405(R)-4 (2010).
Journal Article
Guhl, H., W. Miller and K. Reuter: Water adsorption and dissociation on SrTiO3(001) revisited: A density functional theory study. Physical Review B 81 (15), 155455 (2010).
Journal Article
Jelić, J., K. Reuter and R. Meyer: The role of surface oxides in NOx storage reduction catalysts. ChemCatChem: heterogeneous & homogeneous & bio-catalysis 2 (6), 658–660 (2010).
Journal Article
McNellis, E.R., C. Bronner, J. Meyer, M. Weinelt, P. Tegeder and K. Reuter: 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, 6404–6412 (2010).
Journal Article
Gahl, C., R. Schmidt, D. Brete, E.R. McNellis, W. Freyer, R. Carley, K. Reuter and M. Weinelt: Structure and excitonic coupling in self-assembled monolayers of azobenzene-functionalized alkanethiols. Journal of the American Chemical Society 132 (6), 1831–1838 (2010).
Journal Article
Mercurio, G., E.R. McNellis, I. Martin, S. Hagen, F. Leyssner, S. Soubatch, J. Meyer, M. Wolf, P. Tegeder, F.S. Tautz and K. Reuter: Structure and energetics of azobenzene at Ag(111): Benchmarking semiempirical dispersion correction approaches. Physical Review Letters 104 (03), 036102 (2010).
Journal Article
Carbogno, C., J. Behler, K. Reuter and A. Groß: Signatures of nonadiabatic O2 dissociation at Al(111): First-principles fewest-switches study. Physical Review B 81 (3), 035410 (2010).
Journal Article
Guhl, H., W. Miller and K. Reuter: 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), 372–376 (2010).
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