Publications of Karsten Reuter
All genres
Journal Article (318)
Journal Article
117 (27), 276001 (2016)
First-Principles Free-Energy Barriers for Photoelectrochemical Surface Reactions: Proton Abstraction at TiO2(110). Physical Review Letters
Journal Article
120 (44), pp. 25530 - 25540 (2016)
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
Journal Article
117 (19), 196001 (2016)
Energy Dissipation during Diffusion at Metal Surfaces: Disentangling the Role of Phonons versus Electron-Hole Pairs. Physical Review Letters
Journal Article
7 (20), pp. 4207 - 4212 (2016)
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
Journal Article
662, pp. 52 - 55 (2016)
In silico dissolution rates of pharmaceutical ingredients. Chemical Physics Letters
Journal Article
117 (14), 146101 (2016)
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
Journal Article
145 (8), 084117 (2016)
Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates. The Journal of Chemical Physics
Journal Article
12 (8), pp. 4052 - 4066 (2016)
Function-Space-Based Solution Scheme for the Size-Modified Poisson–Boltzmann Equation in Full-Potential DFT. Journal of Chemical Theory and Computation
Journal Article
6 (8), pp. 5191 - 5197 (2016)
Synergistic Inhibition of Oxide Formation in Oxidation Catalysis: A First-Principles Kinetic Monte Carlo Study of NO + CO Oxidation at Pd(100). ACS Catalysis
Journal Article
72 (4), pp. 439 - 459 (2016)
Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallographica Section B
Journal Article
7 (11), pp. 2080 - 2084 (2016)
Switching of an Azobenzene-Tripod Molecule on Ag(111). The Journal of Physical Chemistry Letters
Journal Article
93 (19), 195438 (2016)
Interplay between nanometer-scale strain variations and externally applied strain in graphene. Physical Review B
Journal Article
55 (19), pp. 5723 - 5726 (2016)
Formation Mechanism of the First Carbon–Carbon Bond and the First Olefin in the Methanol Conversion into Hydrocarbons. Angewandte Chemie International Edition
Journal Article
128 (19), pp. 5817 - 5820 (2016)
Formation Mechanism of the First Carbon–Carbon Bond and the First Olefin in the Methanol Conversion into Hydrocarbons. Angewandte Chemie
Journal Article
91 (2), pp. 72 - 100 (2016)
Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory. Progress in Surface Science
Journal Article
114 (15), 151101 (2016)
Communication: Charge-population based dispersion interactions for molecules and materials. The Journal of Chemical Physics
Journal Article
6 (47), pp. 41015 - 41024 (2016)
DFT simulations of 7Li solid state NMR spectral parameters and Li+ ion migration barriers in Li2ZrO3. RSC Advances
Journal Article
128 (17), pp. 5296 - 5300 (2016)
Analyzing the Case for Bifunctional Catalysis. Angewandte Chemie
Journal Article
55 (17), pp. 5210 - 5214 (2016)
Analyzing the Case for Bifunctional Catalysis. Angewandte Chemie International Edition
Journal Article
116 (14), 146101 (2016)
Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111). Physical Review Letters