Publications of Karsten Reuter

Plaisance, C. P.; van Santen, R. A.; Reuter, K.: Constrained-Orbital Density Functional Theory. Computational Method and Applications to Surface Chemical Processes. Journal of Chemical Theory and Computation 13 (8), pp. 3561 - 3574 (2017)

Heenen, H. H.; Scheurer, C.; Reuter, K.: Implications of Occupational Disorder on Ion Mobility in Li₄Ti₅O₁₂ Battery Materials. Nano Letters 17 (6), pp. 3884 - 3888 (2017)

Diller, K.; Maurer, R. J.; Müller, M.; Reuter, K.: Interpretation of x-ray absorption spectroscopy in the presence of surface hybridization. The Journal of Chemical Physics 146 (21), 214701 (2017)

Andersen, M.; Medford, A. J.; Nørskov, J. K.; Reuter, K.: Scaling-Relation-Based Analysis of Bifunctional Catalysis: The Case for Homogeneous Bimetallic Alloys. ACS Catalysis 7 (6), pp. 3960 - 3967 (2017)

Stegmaier, S.; Voss, J.; Reuter, K.; Luntz, A. C.: Li⁺ Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li₃OCl Electrolyte. Chemistry of Materials 29 (10), pp. 4330 - 4340 (2017)

Medishetty, R.; Nalla, V.; Nemec, L.; Henke, S.; Mayer, D.; Sun, H.; Reuter, K.; Fischer, R. A.: A New Class of Lasing Materials: Intrinsic Stimulated Emission from Nonlinear Optically Active Metal–Organic Frameworks. Advanced Materials 29 (17), 1605637 (2017)

Ringe, S.; Oberhofer, H.; Reuter, K.: Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions. The Journal of Chemical Physics 146 (13), 134103 (2017)

Eckhard, J. F.; Neuwirth, D.; Panosetti, C.; Oberhofer, H.; Reuter, K.; Tschurl, M.; Heiz, U.: Consecutive reactions of small, free tantalum clusters with dioxygen controlled by relaxation dynamics. Physical Chemistry Chemical Physics 19 (8), pp. 5985 - 5993 (2017)

Reuter, K.; Plaisance, C. P.; Oberhofer, H.; Andersen, M.: Perspective: On the active site model in computational catalyst screening. The Journal of Chemical Physics 146 (4), 040901 (2017)

Kalz, K. F.; Kraehnert, R.; Dvoyashkin, M.; Dittmeyer, R.; Gläser, R.; Krewer, U.; Reuter, K.; Grunwaldt, J.-D.: Future Challenges in Heterogeneous Catalysis: Understanding Catalysts under Dynamic Reaction Conditions. ChemCatChem 9 (1), pp. 17 - 29 (2017)

Bukas, V. J.; Reuter, K.: Phononic dissipation during “hot” adatom motion: A QM/Me study of O₂ dissociation at Pd surfaces. The Journal of Chemical Physics 146 (1), 014702 (2017)

Stecher, T.; Reuter, K.; Oberhofer, H.: First-Principles Free-Energy Barriers for Photoelectrochemical Surface Reactions: Proton Abstraction at TiO₂(110). Physical Review Letters 117 (27), 276001 (2016)

Ferreira, A. R.; Reuter, K.; Scheurer, C.: 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), pp. 25530 - 25540 (2016)

Rittmeyer, S. P.; Ward, D. J.; Gütlein, P.; Ellis, J.; Allison, W.; Reuter, K.: Energy Dissipation during Diffusion at Metal Surfaces: Disentangling the Role of Phonons versus Electron-Hole Pairs. Physical Review Letters 117 (19), 196001 (2016)

Kubas, A.; Berger, D.; Oberhofer, H.; Maganas, D.; Reuter, K.; Neese, F.: 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), pp. 4207 - 4212 (2016)

Dogan, B.; Schneider, J.; Reuter, K.: In silico dissolution rates of pharmaceutical ingredients. Chemical Physics Letters 662, pp. 52 - 55 (2016)

Bukas, V. J.; Reuter, K.: 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)

Krautgasser, K.; Panosetti, C.; Palagin, D.; Reuter, K.; Maurer, R. J.: Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates. The Journal of Chemical Physics 145 (8), 084117 (2016)

Ringe, S.; Oberhofer, H.; Hille, C.; Matera, S.; Reuter, K.: Function-Space-Based Solution Scheme for the Size-Modified Poisson–Boltzmann Equation in Full-Potential DFT. Journal of Chemical Theory and Computation 12 (8), pp. 4052 - 4066 (2016)

Lorenzi, J. M.; Matera, S.; Reuter, K.: 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), pp. 5191 - 5197 (2016)