Publications of Christoph Scheurer

Valenzuela Reina, J.; Barysch, V. M.; Szczuka, C.; Köcher, S. S.; Granwehr, J.; Scheurer, C.: Decoding the AlPO₄ and LATP surface with a combined NMR-DFT approach†. Energy Advances (2025)

Hourahine, B.; Berdakin, M.; Bich, J. A.; Bonafé, F. P.; Camacho, C.; Cui, Q.; Deshaye, M. Y.; Mirón Díaz, G.; Ehlert, S.; Elstner, M. et al.; Frauenheim, T.; Goldman, N.; León González, R. A.; van der Heide, T.; Irle, S.; Kowalczyk, T.; Kubař, T.; Lee, I. S.; Lien-Medrano, C. R.; Maryewski, A.; Melson, T.; Min, S. K.; Niehaus, T.; Niklasson, A. M. N.; Pecchia, A.; Reuter, K.; Sánchez, C. G.; Scheurer, C.; Sentef, M. A.; Stishenko, P. V.; Vuong, V. Q.; Aradi, B.: Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations. The Journal of Physical Chemistry A 129 (24), pp. 5373 - 5390 (2025)

Felsen, F.; Kunkel, C.; Reuter, K.; Scheurer, C.: Adaptive designs for the exploration of reaction kinetic phase transitions. Chemical Engineering Journal Advances 22, 100746 (2025)

Jin, L.; Bereck, F. P.; Granwehr, J.; Scheurer, C.: Extending Equivalent Circuit Models for State of Charge and Lifetime Estimation. Electrochemical Science Advances 5 (2), e202400024 (2025)

Lai, K. C.; Poths, P.; Matera, S.; Scheurer, C.; Reuter, K.: Automatic Process Exploration through Machine Learning Assisted Transition State Searches. Physical Review Letters 134 (9), 096201 (2025)

Ducci, G.; Kouyate, M. A.; Reuter, K.; Scheurer, C.: Pareto-based optimization of sparse dynamical systems. The Journal of Chemical Physics 162 (11), 114118 (2025)

van der Merwe, M.; Lee, Y.; Wibowo, R. E.; Kokumai, T.; Efimenko, A.; Arce, M. D.; Jimenez, C. E.; Howchen, B.; Suarez Anzorena, R.; Lucentini, I. et al.; Escudero, C.; Schuck, G.; Kochovski, Z.; Favaro, M.; E. Starr, D.; Reuter, K.; Scheurer, C.; Bär, M.; Garcia-Diez, R.: Unravelling the mechanistic complexity of the oxygen evolution reaction and Ir dissolution in highly dimensional amorphous hydrous iridium oxides. Energy & Environmental Science 18 (3), pp. 1214 - 1231 (2025)

Vuijk, M.; Ducci, G.; Sandoval, L.; Pietsch, M.; Reuter, K.; Lunkenbein, T.; Scheurer, C.: Physics-Based Synthetic Data Model for Automated Segmentation in Catalysis Microscopy. Microscopy and Microanalysis 31 (1), ozae130 (2025)

Poths, P.; Lai, K. C.; Cannizzaro, F.; Scheurer, C.; Matera, S.; Reuter, K.: ML-Accelerated Automatic Process Exploration Reveals Facile O-Induced Pd Step-Edge Restructuring on Catalytic Time Scales. ACS Catalysis 15 (1), pp. 514 - 522 (2025)

Harper, A. F.; Huss, T.; Köcher, S. S.; Scheurer, C.: Tracking Li atoms in real-time with ultra-fast NMR simulations. Faraday Discussions 255, pp. 411 - 428 (2025)

Scheurer, C.; Reuter, K.: Role of the human-in-the-loop in emerging self-driving laboratories for heterogeneous catalysis. Nature Catalysis 8 (1), pp. 13 - 19 (2025)

Türk, H.; Tran, X. Q.; König, P.; Hammud, A.; Vibhu, V.; Schmidt, F.; Berger, D.; Selve, S.; Roddatis, V.; Abou-Ras, D. et al.; Girgsdies, F.; Chan, Y.-T.; Götsch, T.; Ali, H.; Vinke, I. C.; de Haart, L.G.J. (.; Lehmann, M.; Knop-Gericke, A.; Reuter, K.; Eichel, R.-A.; Scheurer, C.; Lunkenbein, T.: Boon and Bane of Local Solid State Chemistry on the Performance of LSM-Based Solid Oxide Electrolysis Cells. Advanced Energy Materials 15 (16), 2405599 (2024)

Li, Z.; Öztuna, E.; Skorupska, K.; Vinogradova, O.; Jamshaid, A.; Steigert, A.; Rohner, C.; Dimitrakopoulou, M.; Prieto, M.; Kunkel, C. et al.; Stredansky, M.; Kube, P.; Götte, M.; Dudzinski, A.; Girgsdies, F.; Wrabetz, S.; Frandsen, W.; Blume, R.; Zeller, P.; Muske, M.; Delgado Muñoz, D.; Jiang, S.; Schmidt, F.; Köchler, T.; Arztmann, M.; Efimenko, A.; Frisch, J.; Kokumai, T.; Garcia-Diez, R.; Bär, M.; Hammud, A.; Kröhnert, J.; Trunschke, A.; Scheurer, C.; Schmidt, T.; Lunkenbein, T.; Amkreutz, D.; Kuhlenbeck, H.; Bukas, V. J.; Knop-Gericke, A.; Schlatmann, R.; Reuter, K.; Roldan Cuenya, B.; Schlögl, R.: Rationally Designed Laterally-Condensed-Catalysts Deliver Robust Activity and Selectivity for Ethylene Production in Acetylene Hydrogenation. Nature Communications 15, 10660 (2024)

Stier, S. P.; Kreisbeck, C.; Ihssen, H.; Popp, M. A.; Hauch, J.; Malek, K.; Reynaud, M.; Goumans, T.P.M.; Carlsson, J.; Todorov, I. et al.; Gold, L.; Räder, A.; Wenzel, W.; Bandesha, S. T.; Jacques, P.; Garcia-Moreno, F.; Arcelus, O.; Friederich, P.; Clark, S.; Maglione, M.; Laukkanen, A.; Castelli, I. E.; Carrasco, J.; Cabanas, M. C.; Stein, H. S.; Ozcan, O.; Elbert, D.; Reuter, K.; Scheurer, C.; Demura, M.; Han, S. S.; Vegge, T.; Nakamae, S.; Fabrizio, M.; Kozdras, M.: Materials Acceleration Platforms (MAPs): Accelerating Materials Research and Development to Meet Urgent Societal Challenges. Advanced Materials 36 (45), 2407791 (2024)

Wang, Y.; Chan, Y.-T.; Oshima, T.; Duppel, V.; Bette, S.; Küster, K.; Gouder, A.; Scheurer, C.; Lotsch, B. V.: Decoupling of Light and Dark Reactions in a 2D Niobium Tungstate for Light-Induced Charge Storage and On-Demand Hydrogen Evolution. Journal of the American Chemical Society 146 (37), pp. 25467 - 25476 (2024)

Kunkel, C.; Rüther, F.; Felsen, F.; Pare, C. W. P.; Terzi, A.; Baumgarten, R.; Gioria, E.; d’Alnoncourt, R. N.; Scheurer, C.; Rosowski, F. et al.; Reuter, K.: Systematic Exploration of a Multi-Promoter Catalyst Composition Space with Limited Experiments: Non-Oxidative Propane Dehydrogenation to Propylene. ACS Catalysis 14 (11), pp. 9008 - 9017 (2024)

Masliuk, L.; Nam, K.; Terban, M. W.; Lee, Y.; Kube, P.; Delgado Muñoz, D.; Girgsdies, F.; Reuter, K.; Schlögl, R.; Trunschke, A. et al.; Scheurer, C.; Zobel, M.; Lunkenbein, T.: Linking Bulk and Surface Structures in Complex Mixed Oxides. ACS Catalysis 14 (11), pp. 9018 - 9033 (2024)

Valenzuela Reina, J.; Civaia, F.; Harper, A. F.; Scheurer, C.; Köcher, S. S.: The EFG Rosetta Stone: Translating between DFT calculations and solid state NMR experiments. Faraday Discussions (12) (2024)

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

Sandoval Diaz, L.; Cruz, D.; Vuijk, M.; Ducci, G.; Hävecker, M.; Jiang, W.; Plodinec, M.; Hammud, A.; Ivanov, D.; Götsch, T. et al.; Reuter, K.; Schlögl, R.; Scheurer, C.; Knop-Gericke, A.; Lunkenbein, T.: Metastable nickel-oxygen species modulate rate oscillations during dry reforming of methane. Nature Catalysis 7, pp. 161 - 171 (2024)