Publications of Karsten Reuter
All genres
Journal Article (319)
2017
Journal Article
K. Reuter: Phononic dissipation during “hot” adatom motion: A QM/Me study of O2 dissociation at Pd surfaces. and The Journal of Chemical Physics 146 (1), 014702 (2017).
2016
Journal Article
K. Reuter and : First-Principles Free-Energy Barriers for Photoelectrochemical Surface Reactions: Proton Abstraction at TiO2(110). , Physical Review Letters 117 (27), 276001 (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).
Journal Article
K. Reuter: Energy Dissipation during Diffusion at Metal Surfaces: Disentangling the Role of Phonons versus Electron-Hole Pairs. , , , , and Physical Review Letters 117 (19), 196001 (2016).
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).
Journal Article
K. Reuter: In silico dissolution rates of pharmaceutical ingredients. , and Chemical Physics Letters 662, 52–55 (2016).
Journal Article
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. and Physical Review Letters 117 (14), 146101 (2016).
Journal Article
K. Reuter and : Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates. , , , The Journal of Chemical Physics 145 (8), 084117 (2016).
Journal Article
K. Reuter: Function-Space-Based Solution Scheme for the Size-Modified Poisson–Boltzmann Equation in Full-Potential DFT. , , , and Journal of Chemical Theory and Computation 12 (8), 4052–4066 (2016).
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). , and ACS Catalysis 6 (8), 5191–5197 (2016).
Journal Article
S. Bhattacharya, , , , , , , , , , , , , , , , , , , , , , , , , L.M. Ghiringhelli, , , , , J. Hoja, , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , K. Reuter, , , , , , , , A. Tkatchenko, , , , , , , , , , and : Report on the sixth blind test of organic crystal structure prediction methods. , , , Acta Crystallographica Section B 72 (4), 439–459 (2016).
Journal Article
K. Reuter and : Switching of an Azobenzene-Tripod Molecule on Ag(111). , , , , , The Journal of Physical Chemistry Letters 7 (11), 2080–2084 (2016).
Journal Article
K. Reuter: Interplay between nanometer-scale strain variations and externally applied strain in graphene. , , , and Physical Review B 93 (19), 195438 (2016).
Journal Article
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).
Journal Article
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).
Journal Article
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).
Journal Article
K. Reuter and : Communication: Charge-population based dispersion interactions for molecules and materials. , , , The Journal of Chemical Physics 114 (15), 151101 (2016).
Journal Article
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).
Journal Article
K. Reuter: Analyzing the Case for Bifunctional Catalysis. , , and Angewandte Chemie 128 (17), 5296–5300 (2016).
Journal Article
K. Reuter: Analyzing the Case for Bifunctional Catalysis. , , and Angewandte Chemie International Edition 55 (17), 5210–5214 (2016).