Publications of Karsten Reuter

Lee, Y.; Timmermann, J.; Panosetti, C.; Scheurer, C.; Reuter, K.: 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), pp. 17599 - 17608 (2023)

Vondrák, M.; Reuter, K.; Margraf, J.: q-pac: A Python package for machine learned charge equilibration models. The Journal of Chemical Physics 159 (5), 054109 (2023)

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

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

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

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

Dupuy, R.; Filser, J.; Richter, C.; Buttersack, T.; Trinter, F.; Gholami, S.; Seidel, R.; Nicolas, C.; Bozek, J.; Egger, D. et al.; Oberhofer, H.; Thürmer, S.; Hergenhahn, U.; Reuter, K.; Winter, B.; Bluhm, H.: Ångstrom-Depth Resolution with Chemical Specificity at the Liquid-Vapor Interface. Physical Review Letters 130 (15), 156901 (2023)

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

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

Gao, H.; Belova, V.; La Porta, F.; Cingolani, J. S.; Andersen, M.; Saedi, M.; Konovalov, O. V.; Jankowski, M.; Heenen, H.; Groot, I. M. N. et al.; Renaud, G.; Reuter, K.: Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height. Advanced Science 9 (36), 2204684 (2022)

Kube, P.; Dong, J.; Sánchez Bastardo, N.; Ruland, H.; Schlögl, R.; Margraf, J.; Reuter, K.; Trunschke, A.: Green synthesis of propylene oxide directly from propane. Nature Communications 13, 7504 (2022)

Peng, J.; Schwalbe-Koda, D.; Akkiraju, K.; Xie, T.; Giordano, L.; Yu, Y.; Eom, C. J.; Lunger, J. R.; Zheng, D. J.; Rao, R. R. et al.; Muy, S.; Grossman, J. C.; Reuter, K.; Gómez-Bombarelli, R.; Shao-Horn, Y.: Human- and machine-centred designs of molecules and materials for sustainability and decarbonization. Nature Reviews Materials 7 (12), pp. 991 - 1009 (2022)

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

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

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

Boix, V.; Xu, W.; D’Acunto, G.; Stubbe, J.; Gallo, T.; Strømsheim, M. D.; Zhu, S.; Scardamaglia, M.; Shavorskiy, A.; Reuter, K. et al.; Andersen, M.; Knudsen, J.: Graphene as an Adsorption Template for Studying Double Bond Activation in Catalysis. The Journal of Physical Chemistry C 126 (33), pp. 14116 - 14124 (2022)

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

Li, H.; Reuter, K.: Ab Initio Thermodynamic Stability of Carbide Catalysts under Electrochemical Conditions. ACS Catalysis 12 (16), pp. 10506 - 10513 (2022)

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

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