Publications of Karsten Reuter

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

Heenen, H., H.S. Pillai, K. Reuter and V.J. Bukas: Exploring mesoscopic mass transport effects on electrocatalytic selectivity. Nature Catalysis, in press.

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

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

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

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

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

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

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

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

Bergmann, N., N. Hörmann and K. Reuter: 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), 8815–8825 (2023).

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

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

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

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

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

Gelžinytė, E., S. Wengert, T.K. Stenczel, H. Heenen, K. Reuter, G. Csányi and N. Bernstein: 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., E. Diesen, H. Heenen, V.J. Bukas and K. Reuter: 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), 12074–12081 (2023).

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