Publikationen von Karsten Reuter

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

Hörmann, N., S. Beinlich und 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).

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 und T. Lunkenbein: Metastable nickel-oxygen species modulate rate oscillations during dry reforming of methane. Nature Catalysis 7, 161–171 (2024).

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

Xu, W., E. Diesen, T. He, K. Reuter und 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).

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

Bergmann, N., N. Hörmann und 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).

Chen, K., C. Kunkel, B. Cheng, K. Reuter und J. Margraf: Physics-inspired machine learning of localized intensive properties. Chemical Science 14 (18), 4913–4922 (2023).

Dudzinski, A.M., A. Dudzinski, E. Diesen, H. Heenen, V.J. Bukas und 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, T. Buttersack, F. Trinter, S. Gholami, R. Seidel, C. Nicolas, J. Bozek, D. Egger, H. Oberhofer, S. Thürmer, U. Hergenhahn, K. Reuter, B. Winter und H. Bluhm: Ångstrom-Depth Resolution with Chemical Specificity at the Liquid-Vapor Interface. Physical Review Letters 130 (15), 156901 (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 und 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).

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

Gelžinytė, E., S. Wengert, T.K. Stenczel, H. Heenen, K. Reuter, G. Csányi und 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).

Ghan, S., E. Diesen, C. Kunkel, K. Reuter und H. Oberhofer: Interpreting ultrafast electron transfer on surfaces with a converged first-principles Newns–Anderson chemisorption function. The Journal of Chemical Physics 158 (23), 234103 (2023).

Jung, H., L. Sauerland, S. Stocker, K. Reuter und J. Margraf: Machine-learning driven global optimization of surface adsorbate geometries. npj Computational Materials 9, 114 (2023).

Lai, K.C., S. Matera, C. Scheurer und K. Reuter: A fuzzy classification framework to identify equivalent atoms in complex materials and molecules. The Journal of Chemical Physics 159 (2), 024129 (2023).

Lee, Y., J. Timmermann, C. Panosetti, C. Scheurer und K. Reuter: Staged Training of Machine-Learning Potentials from Small to Large Surface Unit Cells: Efficient Global Structure Determination of the RuO₂(100)-c(2 × 2) Reconstruction and (410) Vicinal. The Journal of Physical Chemistry C 127 (35), 17599–17608 (2023).

Mairegger, T., H. Li, C. Grießer, D. Winkler, J. Filser, N. Hörmann, K. Reuter und J. Kunze-Liebhäuser: Electroreduction of CO₂ in a Non-aqueous Electrolyte-The Generic Role of Acetonitrile. ACS Catalysis 13 (9), 5780–5786 (2023).

Margraf, J., H. Jung, C. Scheurer und K. Reuter: Exploring catalytic reaction networks with machine learning. Nature Catalysis 6 (2), 112–121 (2023).

Stocker, S., H. Jung, G. Csányi, C.F. Goldsmith, K. Reuter und 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).