Publications of Karsten Reuter

Ringe, S., N. Hörmann, H. Oberhofer and K. Reuter: Implicit Solvation Methods for Catalysis at Electrified Interfaces. Chemical Reviews 122 (12), 10777–10820 (2022).

Staacke, C., T. Huss, J. Margraf, K. Reuter and C. Scheurer: Tackling Structural Complexity in Li₂ S-P₂S₅ Solid-State Electrolytes Using Machine Learning Potentials. Nanomaterials 12 (17), 2950 (2022).

Staacke, C., S. Wengert, C. Kunkel, G. Csányi, K. Reuter and J. Margraf: Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machine-learning enhanced electron density model. Machine Learning: Science and Technology 3 (1), 015032 (2022).

Stegmaier, S., K. Reuter and C. Scheurer: Exploiting Nanoscale Complexion in LATP Solid-State Electrolyte via Interfacial Mg²⁺ Doping. Nanomaterials 12 (17), 2912 (2022).

Türk, H., T. Götsch, F. Schmidt, A. Hammud, D. Ivanov, (B.de H. J. L. G., I.C. Vinke, R.-A. Eichel, R. Schlögl, K. Reuter, A. Knop-Gericke, T. Lunkenbein and C. Scheurer: Sr Surface Enrichment in Solid Oxide Cells – Approaching the Limits of EDX Analysis by Multivariate Statistical Analysis and Simulations. ChemCatChem 14 (19), e202200300 (2022).

Türk, H., E. Landini, C. Kunkel, J. Margraf and K. Reuter: Assessing Deep Generative Models in Chemical Composition Space. Chemistry of Materials 34 (21), 9455–9467 (2022).

Wengert, S., G. Csányi, K. Reuter and J. Margraf: A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal Screenings. Journal of Chemical Theory and Computation 18 (7), 4586–4593 (2022).

Xu, W., K. Reuter and M. Andersen: Predicting binding motifs of complex adsorbates using machine learning with a physics-inspired graph representation. Nature Computational Science 2 (7), 443–450 (2022).

Zhang, D., H. Li, A. Riaz, A. Sharma, W. Liang, Y. Wang, H. Chen, K. Vora, D. Yan, Z. Su, A. Tricoli, C. Zhao, F.J. Beck, K. Reuter, K. Catchpole and S. Karuturi: Unconventional direct synthesis of Ni₃N/Ni with N-vacancies for efficient and stable hydrogen evolution. Energy & Environmental Science 15 (1), 185–195 (2022).

Andersen, M. and K. Reuter: Adsorption Enthalpies for Catalysis Modeling through Machine-Learned Descriptors. Accounts of Chemical Research 54 (12), 2741–2749 (2021).

Bischoff, F., A. Riss, G.S. Michelitsch, J. Ducke, J.V. Barth, K. Reuter and W. Auwärter: Surface-Mediated Ring-Opening and Porphyrin Deconstruction via Conformational Distortion. Journal of the American Chemical Society 143 (37), 15131–15138 (2021).

Dávila López, A., T. Eggert, K. Reuter and N. Hörmann: Static and dynamic water structures at interfaces: A case study with focus on Pt(111). The Journal of Chemical Physics 155 (19), 194702 (2021).

Götsch, T., H. Türk, F. Schmidt, I.C. Vinke, L.G.J. De Haart, R. Schlögl, K. Reuter, R.-A. Eichel, A. Knop-Gericke, C. Scheurer and T. Lunkenbein: Visualizing the Atomic Structure Between YSZ and LSM: An Interface Stabilized by Complexions? ECS Transactions 103 (1), 1331–1337 (2021).

Griesser, C., H. Li, E.-M. Werning, D. Winkler, N.S. Nia, T. Mairegger, T. Götsch, T. Schachinger, A. Steiger-Thirsfeld, S. Penner, D. Wielend, D. Egger, C. Scheurer, K. Reuter and J. Kunze-Liebhäuser: True Nature of the Transition-Metal Carbide/Liquid Interface Determines Its Reactivity. ACS Catalysis 11 (8), 4920–4928 (2021).

Hörmann, N. and K. Reuter: Thermodynamic Cyclic Voltammograms Based on Ab Initio Calculations: Ag(111) in Halide-Containing Solutions. Journal of Chemical Theory and Computation 17 (3), 1782–1794 (2021).

Hörmann, N. and K. Reuter: Thermodynamic cyclic voltammograms: peak positions and shapes. Journal of Physics: Condensed Matter 33 (26), 264004 (2021).

Jankowski, M., M. Saedi, F. La Porta, A.C. Manikas, C. Tsakonas, J.S. Cingolani, M. Andersen, M. de Voogd, G.J.C. van Baarle, K. Reuter, C. Galiotis, G. Renaud, O.V. Konovalov and I.M.N. Groot: Real-Time Multiscale Monitoring and Tailoring of Graphene Growth on Liquid Copper. ACS Nano 15 (6), 9638–9648 (2021).

Kahk, J.M., G.S. Michelitsch, R.J. Maurer, K. Reuter and J. Lischner: Core Electron Binding Energies in Solids from Periodic All-Electron Δ-Self-Consistent-Field Calculations. The Journal of Physical Chemistry Letters 12 (38), 9353–9359 (2021).

Kunkel, C., J.T. Margraf, K. Chen, H. Oberhofer and K. Reuter: Active discovery of organic semiconductors. Nature Communications 12, 2422 (2021).

Li, H., Y. Liu, K. Chen, J. Margraf, Y. Li and K. Reuter: Subgroup Discovery Points to the Prominent Role of Charge Transfer in Breaking Nitrogen Scaling Relations at Single-Atom Catalysts on VS₂. ACS Catalysis 11 (13), 7906–7914 (2021).