Publications of Karsten Reuter
All genres
Journal Article (347)
2016
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
16 (3), pp. 1884 - 1889 (2016)
Dynamics of Spatially Confined Bisphenol A Trimers in a Unimolecular Network on Ag(111). Nano Letters
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
116 (14), 146101 (2016)
Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111). Physical Review Letters
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 (2), 024701 (2016)
Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111). The Journal of Chemical Physics
Journal Article
188, pp. 199 - 226 (2016)
Quantum chemistry of the oxygen evolution reaction on cobalt(II,III) oxide – implications for designing the optimal catalyst. Faraday Discussions
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
146 (3), pp. 541 - 563 (2016)
Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis. Catalysis Letters
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
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 (11), pp. 2080 - 2084 (2016)
Switching of an Azobenzene-Tripod Molecule on Ag(111). The Journal of Physical Chemistry Letters
Journal Article
144 (5), 054103 (2016)
Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values. The Journal of Chemical Physics
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
114 (15), 151101 (2016)
Communication: Charge-population based dispersion interactions for molecules and materials. The Journal of Chemical Physics
Journal Article
93 (19), 195438 (2016)
Interplay between nanometer-scale strain variations and externally applied strain in graphene. Physical Review B 2015
Journal Article
92 (7), 075308 (2015)
First-principles embedded-cluster calculations of the neutral and charged oxygen vacancy at the rutile TiO2(110) surface. Physical Review B
Journal Article
119 (27), pp. 15455 - 15468 (2015)
Thiolate-Bonded Self-Assembled Monolayers on Ni(111): Bonding Strength, Structure, and Stability. The Journal of Physical Chemistry C
Journal Article
143 (3), 034705 (2015)
Fingerprints of energy dissipation for exothermic surface chemical reactions: O2 on Pd(100). The Journal of Chemical Physics
Journal Article
216, pp. 146 - 150 (2015)
Elucidating Lewis acidity of metal sites in MFU-4l metal-organic frameworks: N2O and CO2 adsorption in MFU-4l, CuI-MFU-4l and Li-MFU-4l. Microporous and Mesoporous Materials