Publications of Karsten Reuter

Cui, M.; Reuter, K.; Margraf, J.: Obtaining Robust Density Functional Tight-Binding Parameters for Solids across the Periodic Table. Journal of Chemical Theory and Computation 20 (12), pp. 5276 - 5290 (2024)

Heenen, H.; Pillai, H. S.; Reuter, K.; Bukas, V. J.: Exploring mesoscopic mass transport effects on electrocatalytic selectivity. Nature Catalysis (2024)

Kunkel, C.; Rüther, F.; Felsen, F.; Pare, C. W. P.; Terzi, A.; Baumgarten, R.; Gioria, E.; d’Alnoncourt, R. N.; Scheurer, C.; Rosowski, F. et al.; Reuter, K.: Systematic Exploration of a Multi-Promoter Catalyst Composition Space with Limited Experiments: Non-Oxidative Propane Dehydrogenation to Propylene. ACS Catalysis 14 (11), pp. 9008 - 9017 (2024)

Masliuk, L.; Nam, K.; Terban, M. W.; Lee, Y.; Kube, P.; Delgado Muñoz, D.; Girgsdies, F.; Reuter, K.; Schlögl, R.; Trunschke, A. et al.; Scheurer, C.; Zobel, M.; Lunkenbein, T.: Linking Bulk and Surface Structures in Complex Mixed Oxides. ACS Catalysis 14 (11), pp. 9018 - 9033 (2024)

Oschinski, H.; Hörmann, N.; Reuter, K.: Constant potential energetics of metallic and semiconducting electrodes: A benchmark study on 2D materials. The Journal of Chemical Physics 160 (23), 214706 (2024)

Rein, V.; Gao, H.; Heenen, H.; Sghaier, W.; Manikas, A. C.; Tsakonas, C.; Saedi, M.; Margraf, J.; Galiotis, C.; Renaud, G. et al.; Konovalov, O. V.; Groot, I. M. N.; Reuter, K.; Jankowski, M.: Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper During Chemical Vapor Deposition. ACS Nano 18 (19), pp. 12503 - 12511 (2024)

Hörmann, N.; Beinlich, S.; Reuter, K.: Converging Divergent Paths: Constant Charge vs Constant Potential Energetics in Computational Electrochemistry. The Journal of Physical Chemistry C 128 (13), pp. 5524 - 5531 (2024)

Demir, S.; Tekin, A.; Chan, Y.-T.; Scheurer, C.; Reuter, K.; Luntz, A. C.; Voss, J.: Factors Affecting the Electron Conductivity in Single Crystal Li₇La₃Zr₂O₁₂ and Li₇P₃S₁₁. ACS Applied Energy Materials 7 (6), pp. 2392 - 2404 (2024)

Xu, W.; Diesen, E.; He, T.; Reuter, K.; Margraf, J.: Discovering High Entropy Alloy Electrocatalysts in Vast Composition Spaces with Multiobjective Optimization. Journal of the American Chemical Society 146 (11), pp. 7698 - 7707 (2024)

Weiss, T.; Baklanov, A.; Michelitsch, G. S.; Reuter, K.; Schwarz, M.; Garnica, M.; Auwärter, W.: Adsorption, Single-Molecule Manipulation, and Self-Assembly of Borazine on Ag(111). Advanced Materials Interfaces 11 (4), 2300774 (2024)

Sandoval Diaz, L.; Cruz, D.; Vuijk, M.; Ducci, G.; Hävecker, M.; Jiang, W.; Plodinec, M.; Hammud, A.; Ivanov, D.; Götsch, T. et al.; Reuter, K.; Schlögl, R.; Scheurer, C.; Knop-Gericke, A.; Lunkenbein, T.: Metastable nickel-oxygen species modulate rate oscillations during dry reforming of methane. Nature Catalysis 7, pp. 161 - 171 (2024)

Bergmann, N.; Hörmann, N.; Reuter, K.: Ab Initio-Based Modeling of Thermodynamic Cyclic Voltammograms: A Benchmark Study on Ag(100) in Bromide Solutions. Journal of Chemical Theory and Computation 19 (23), pp. 8815 - 8825 (2023)

Beinlich, S.; Kastlunger, G.; Reuter, K.; Hörmann, N.: Controlled Electrochemical Barrier Calculations without Potential Control. Journal of Chemical Theory and Computation 19 (22), pp. 8323 - 8331 (2023)

Eggert, T.; Hörmann, N.; Reuter, K.: Cavity formation at metal-water interfaces. The Journal of Chemical Physics 159 (19), 194702 (2023)

Vinogradova, O. V.; Reuter, K.; Bukas, V. J.: Trends of Pd₃Au(111) Alloy Surface Segregation in Oxygen, Carbon, and Nitrogen Environments. The Journal of Physical Chemistry C 127 (45), pp. 22060 - 22066 (2023)

Zhang, D.; Li, H.; Lu, H.; Yin, Z.; Fusco, Z.; Riaz, A.; Reuter, K.; Catchpole, K.; Karuturi, S.: Unlocking the performance of ternary metal (hydro)oxide amorphous catalysts via data-driven active-site engineering. Energy & Environmental Science 16 (11), pp. 5065 - 5075 (2023)

Stocker, S.; Jung, H.; Csányi, G.; Goldsmith, C. F.; Reuter, K.; Margraf, J.: Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration. Journal of Chemical Theory and Computation 19 (19), pp. 6796 - 6804 (2023)

Gelžinytė, E.; Wengert, S.; Stenczel, T. K.; Heenen, H.; Reuter, K.; Csányi, G.; Bernstein, N.: wfl Python toolkit for creating machine learning interatomic potentials and related atomistic simulation workflows. The Journal of Chemical Physics 159 (12), 124801 (2023)

Dudzinski, A.; Diesen, E.; Heenen, H.; Bukas, V. J.; Reuter, K.: First Step of the Oxygen Reduction Reaction on Au(111): A Computational Study of O₂ Adsorption at the Electrified Metal/Water Interface. ACS Catalysis 13 (18), pp. 12074 - 12081 (2023)

Dupuy, R.; Filser, J.; Richter, C.; Seidel, R.; Trinter, F.; Buttersack, T.; Nicolas, C.; Bozek, J.; Hergenhahn, U.; Oberhofer, H. et al.; Winter, B.; Reuter, K.; Bluhm, H.: Correction: Photoelectron angular distributions as sensitive probes of surfactant layer structure at the liquid-vapor interface. Physical Chemistry Chemical Physics 25 (33), p. 22538 - 22538 (2023)