Publications of Karsten Reuter

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

Türk, H.; Schmidt, F.; Götsch, T.; Girgsdies, F.; Hammud, A.; Ivanov, D.; Vinke, I. C.; de Haart, L. G. J.; Eichel, R.-A.; Reuter, K. et al.; Schlögl, R.; Knop-Gericke, A.; Scheurer, C.; Lunkenbein, T.: Complexions at the Electrolyte/Electrode Interface in Solid Oxide Cells. Advanced Materials Interfaces 8 (18), 2100967 (2021)

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

Stegmaier, S.; Schierholz, R.; Povstugar, I.; Barthel, J.; Rittmeyer, S. P.; Yu, S.; Wengert, S.; Rostami, S.; Kungl, H.; Reuter, K. et al.; Eichel, R.-A.; Scheurer, C.: Nano-Scale Complexions Facilitate Li Dendrite-Free Operation in LATP Solid-State Electrolyte. Advanced Energy Materials 11 (26), 2100707 (2021)

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

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

Li, H.; Liu, Y.; Chen, K.; Margraf, J.; Li, Y.; Reuter, K.: 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), pp. 7906 - 7914 (2021)

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

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

Weindl, R.; Khare, R.; Kovarik, L.; Jentys, A.; Reuter, K.; Shi, H.; Lercher, J. A.: Zeolite-Stabilized Di- and Tetranuclear Molybdenum Sulfide Clusters Form Stable Catalytic Hydrogenation Sites. Angewandte Chemie International Edition 60 (17), pp. 9301 - 9305 (2021)

Weindl, R.; Khare, R.; Kovarik, L.; Jentys, A.; Reuter, K.; Shi, H.; Lercher, J. A.: Zeolite-Stabilized Di- and Tetranuclear Molybdenum Sulfide Clusters Form Stable Catalytic Hydrogenation Sites. Angewandte Chemie 60 (17), pp. 9387 - 9391 (2021)

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

Wengert, S.; Csányi, G.; Reuter, K.; Margraf, J.: Data-efficient machine learning for molecular crystal structure prediction. Chemical Science 12 (12), pp. 4536 - 4546 (2021)

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

Xu, W.; Andersen, M.; Reuter, K.: Data-Driven Descriptor Engineering and Refined Scaling Relations for Predicting Transition Metal Oxide Reactivity. ACS Catalysis 11 (2), pp. 734 - 742 (2021)

Margraf, J. T.; Reuter, K.: Pure non-local machine-learned density functional theory for electron correlation. Nature Communications 12, 344 (2021)

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

Ghan, S.; Kunkel, C.; Reuter, K.; Oberhofer, H.: Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values. Journal of Chemical Theory and Computation 16 (12), pp. 7431 - 7443 (2020)

Deimel, M.; Reuter, K.; Andersen, M.: Active Site Representation in First-Principles Microkinetic Models: Data-Enhanced Computational Screening for Improved Methanation Catalysts. ACS Catalysis 10 (22), pp. 13729 - 13736 (2020)

Timmermann, J.; Kraushofer, F.; Resch, N.; Li, P.; Wang, Y.; Mao, Z.; Riva, M.; Lee, Y.; Staacke, C.; Schmid, M. et al.; Scheurer, C.; Parkinson, G. S.; Diebold, U.; Reuter, K.: IrO₂ Surface Complexions Identified through Machine Learning and Surface Investigations. Physical Review Letters 125 (20), 206101 (2020)