Publications of Karsten Reuter

Journal Article (318)

2016
Journal Article
T. Stecher, K. Reuter and H. Oberhofer: First-Principles Free-Energy Barriers for Photoelectrochemical Surface Reactions: Proton Abstraction at TiO2(110). Physical Review Letters 117 (27), 276001 (2016).
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Journal Article
A.R. Ferreira, K. Reuter and C. Scheurer: Toward Routine Gauge-Including Projector Augmented-Wave Calculations for Metallic Systems: The Case of ScT2Al (T = Ni, Pd, Pt, Cu, Ag, Au) Heusler Phases. The Journal of Physical Chemistry C 120 (44), 25530–25540 (2016).
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S.P. Rittmeyer, D.J. Ward, P. Gütlein, J. Ellis, W. Allison and K. Reuter: Energy Dissipation during Diffusion at Metal Surfaces: Disentangling the Role of Phonons versus Electron-Hole Pairs. Physical Review Letters 117 (19), 196001 (2016).
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Journal Article
A. Kubas, D. Berger, H. Oberhofer, D. Maganas, K. Reuter and F. Neese: Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110). The Journal of Physical Chemistry Letters 7 (20), 4207–4212 (2016).
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B. Dogan, J. Schneider and K. Reuter: In silico dissolution rates of pharmaceutical ingredients. Chemical Physics Letters 662, 52–55 (2016).
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Journal Article
V.J. Bukas and K. Reuter: Hot Adatom Diffusion Following Oxygen Dissociation on Pd(100) and Pd(111): A First-Principles Study of the Equilibration Dynamics of Exothermic Surface Reactions. Physical Review Letters 117 (14), 146101 (2016).
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Journal Article
K. Krautgasser, C. Panosetti, D. Palagin, K. Reuter and R.J. Maurer: Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates. The Journal of Chemical Physics 145 (8), 084117 (2016).
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Journal Article
S. Ringe, H. Oberhofer, C. Hille, S. Matera and K. Reuter: Function-Space-Based Solution Scheme for the Size-Modified Poisson–Boltzmann Equation in Full-Potential DFT. Journal of Chemical Theory and Computation 12 (8), 4052–4066 (2016).
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Journal Article
J.M. Lorenzi, S. Matera and K. Reuter: Synergistic Inhibition of Oxide Formation in Oxidation Catalysis: A First-Principles Kinetic Monte Carlo Study of NO + CO Oxidation at Pd(100). ACS Catalysis 6 (8), 5191–5197 (2016).
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Journal Article
A.M. Reilly, R.I. Cooper, C.S. Adjiman, S. Bhattacharya, A.D. Boese, J.G. Brandenburg, P.J. Bygrave, R. Bylsma, J.E. Campbell, R. Car, D.H. Case, R. Chadha, J.C. Cole, K. Cosburn, H.M. Cuppen, F. Curtis, G.M. Day, R.A. DiStasio Jr, A. Dzyabchenko, B.P. van Eijck, D.M. Elking, J.A. van den Ende, J.C. Facelli, M.B. Ferraro, L. Fusti-Molnar, C.-A. Gatsiou, T.S. Gee, R. de Gelder, L.M. Ghiringhelli, H. Goto, S. Grimme, R. Guo, D.W.M. Hofmann, J. Hoja, R.K. Hylton, L. Iuzzolino, W. Jankiewicz, D.T. de Jong, J. Kendrick, N.J.J. de Klerk, H.-Y. Ko, L.N. Kuleshova, X. Li, S. Lohani, F.J.J. Leusen, A.M. Lund, J. Lv, Y. Ma, N. Marom, A.E. Masunov, P. McCabe, D.P. McMahon, H. Meekes, M.P. Metz, A.J. Misquitta, S. Mohamed, B. Monserrat, R.J. Needs, M.A. Neumann, J. Nyman, S. Obata, H. Oberhofer, A.R. Oganov, A.M. Orendt, G.I. Pagola, C.C. Pantelides, C.J. Pickard, R. Podeszwa, L.S. Price, S.L. Price, A. Pulido, M.G. Read, K. Reuter, E. Schneider, C. Schober, G.P. Shields, P. Singh, I.J. Sugden, K. Szalewicz, C.R. Taylor, A. Tkatchenko, M.E. Tuckerman, F. Vacarro, M. Vasileiadis, A. Vazquez-Mayagoitia, L. Vogt, Y. Wang, R.E. Watson, G.A. de Wijs, J. Yang, Q. Zhu and C.R. Groom: Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallographica Section B 72 (4), 439–459 (2016).
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supplementary-material
Journal Article
K. Scheil, T.G. Gopakumar, J. Bahrenburg, F. Temps, R.J. Maurer, K. Reuter and and R. Berndt: Switching of an Azobenzene-Tripod Molecule on Ag(111). The Journal of Physical Chemistry Letters 7 (11), 2080–2084 (2016).
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G.J. Verbiest, C. Stampfer, S.E. Huber, M. Andersen and K. Reuter: Interplay between nanometer-scale strain variations and externally applied strain in graphene. Physical Review B 93 (19), 195438 (2016).
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Journal Article
Y. Liu, S. Müller, D. Berger, J. Jelic, K. Reuter, M. Tonigold, M. Sanchez-Sanchez and J.A. Lercher: Formation Mechanism of the First Carbon–Carbon Bond and the First Olefin in the Methanol Conversion into Hydrocarbons. Angewandte Chemie International Edition 55 (19), 5723–5726 (2016).
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Journal Article
Y. Liu, S. Müller, D. Berger, J. Jelic, K. Reuter, M. Tonigold, M. Sanchez-Sanchez and J.A. Lercher: Formation Mechanism of the First Carbon–Carbon Bond and the First Olefin in the Methanol Conversion into Hydrocarbons. Angewandte Chemie 128 (19), 5817–5820 (2016).
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Journal Article
R.J. Maurer, V.G. Ruiz Lopez, J.C. Cisnéros, W. Liu, N. Ferri, K. Reuter and A. Tkatchenko: Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory. Progress in Surface Science 91 (2), 72–100 (2016).
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Full
Journal Article
M. Stöhr, G.S. Michelitsch, J.C. Tully, K. Reuter and R.J. Maurer: Communication: Charge-population based dispersion interactions for molecules and materials. The Journal of Chemical Physics 114 (15), 151101 (2016).
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Journal Article
A.R. Ferreira, K. Reuter and C. Scheurer: DFT simulations of 7Li solid state NMR spectral parameters and Li+ ion migration barriers in Li2ZrO3. RSC Advances 6 (47), 41015–41024 (2016).
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Journal Article
M. Andersen, A.J. Medford, J.K. Nørskov and K. Reuter: Analyzing the Case for Bifunctional Catalysis. Angewandte Chemie 128 (17), 5296–5300 (2016).
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Journal Article
M. Andersen, A.J. Medford, J.K. Nørskov and K. Reuter: Analyzing the Case for Bifunctional Catalysis. Angewandte Chemie International Edition 55 (17), 5210–5214 (2016).
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Journal Article
R.J. Maurer, W. Liu, I. Poltavskyi, T. Stecher, H. Oberhofer, K. Reuter, K. Reuter and A. Tkatchenko: Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111). Physical Review Letters 116 (14), 146101 (2016).
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publisher-version
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