Publications of Karsten Reuter
All genres
Journal Article (317)
2016
Journal Article
K. Reuter and : 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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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
K. Reuter and : 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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K. Reuter: In silico dissolution rates of pharmaceutical ingredients. Chemical Physics Letters 662, 52–55 (2016).
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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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K. Reuter and : 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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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
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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K. Reuter and : Switching of an Azobenzene-Tripod Molecule on Ag(111). The Journal of Physical Chemistry Letters 7 (11), 2080–2084 (2016).
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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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K. Reuter, , and : 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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K. Reuter, , and : 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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V.G. Ruiz Lopez, J.C. Cisnéros, , 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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K. Reuter and : Communication: Charge-population based dispersion interactions for molecules and materials. The Journal of Chemical Physics 114 (15), 151101 (2016).
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K. Reuter and : 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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K. Reuter: Analyzing the Case for Bifunctional Catalysis. Angewandte Chemie 128 (17), 5296–5300 (2016).
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K. Reuter: Analyzing the Case for Bifunctional Catalysis. Angewandte Chemie International Edition 55 (17), 5210–5214 (2016).
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W. Liu, I. Poltavskyi, , , , 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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Journal Article
K. Reuter, and : Dynamics of Spatially Confined Bisphenol A Trimers in a Unimolecular Network on Ag(111). Nano Letters 16 (3), 1884–1889 (2016).
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