Publications of Karsten Reuter

Tsakonas, C., A.C. Manikas, M. Andersen, M. Dimitropoulos, K. Reuter and C. Galiotis: In situ kinetic studies of CVD graphene growth by reflection spectroscopy. Chemical Engineering Journal 421 (1), 129434 (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).

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

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

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).

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

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

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

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

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

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

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

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

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