Wissenschaftliche Publikationen

Öztuna, E.; Götsch, T.; Cruz, D.; Zeller, P.; Vinogradova, O. V.; Li, Z.; Rohner, C.; Schmidt, F.; Gheisari, Z.; Steigert, A. et al.; Muske, M.; Hävecker, M.; Stotz, E.; Antonyshyn, I.; Girgsdies, F.; Timpe, O.; Lunkenbein, T.; Bukas, V. J.; Reuter, K.; Schlögl, R.; Skorupska, K.; Knop-Gericke, A.; Roldan Cuenya, B.: Operando X-ray Spectroscopy Study of Pd and Pd-Au Laterally Condensed Catalysts during Selective Acetylene Hydrogenation: The Role of Carbon. Advanced Materials (2026)

Silva, A.; Teschner, D.; Jones, T.; Piccinin, S.: Charge accumulation and solvation in β-NiOOH: Surface chemistry of an OER catalyst from ML-aided simulations. The Journal of Chemical Physics 164 (1), 014701 (2026)

Spyroglou, S.; Rottensteiner, A.; Timoshenko, J.; Schroeder, C.; Müller, N.; Loxha, A.; Mößlacher, S.; Marini, C.; Reissner, M.; Roldan Cuenya, B. et al.; Barrabes, N.; Sanchez-Sanchez, M.: Strategies to Stabilize Inductively Heating Fe Nanoparticles for Catalyzing the CO₂ Conversion to Syngas via Reverse Water Gas Shift. ACS Catalysis 16 (1), S. 344 - 355 (2026)

Aeschlimann, M.; Bange, J. P.; Bauer, M.; Bovensiepen, U.; Elmers, H.-J.; Fauster, T.; Gierster, L.; Höfer, U.; Huber, R.; Li, A. et al.; Li, X.; Mathias, S.; Morgenstern, K.; Petek, H.; Reutzel, M.; Rossnagel, K.; Schönhense, G.; Scholz, M.; Stadtmüller, B.; Stähler, J.; Tan, S.; Wang, B.; Wang, Z.; Weinelt, M.: Time-resolved photoelectron spectroscopy at surfaces. Surface Science 753, 122631 (2025)

Aggoune, W.; Scheffler, M.: Defect-driven switchable polarization in SrTiO3. Physical Review Materials 9 (11), 114601 (2025)

Ainsar, M.; Kooser, K.; Kodu, M.; Kelp, G.; Tamm, A.; Käämbre, T.; Möller, P.; Romann, T.; Hävecker, M.; Götsch, T. et al.; Nurk, G.: In situ NAP-XPS and electrochemical impedance characterisation of La_0.31Sr_0.58Ti_0.97Ni_0.03O_3-δ thin film model electrodes. Journal of Power Sources 651, 237457 (2025)

Alcaraz, M. R.; Montemurro, M.; Pisano, P. L.; Lombardi, J. M.; Bortolato, S. A.: Functional data analysis, a comprehensive framework for processing non-quadrilinear and low-selective data provided by four-way liquid chromatography analysis. Analytica Chimica Acta 1356, 344044 (2025)

Alkan, B.; Duarte Correa, L. J.; Girgsdies, F.; Koch, G.; Kröhnert, J.; Ertegi, M.; Jiang, S.; Lunkenbein, T.; Trunschke, A.: From “Single Sites” to Stable Nanoparticles Derived from Spray-Flame Synthesized Solid Solutions of Cobalt in MgO for Ammonia Decomposition. ACS Catalysis 15 (7), S. 5781 - 5795 (2025)

Arriba, A. d.; Delgado Muñoz, D.; Concepción, P.; López Nieto, J. M.: Mixed metal oxide bronzes as catalysts for the gas-phase aerobic transformation of glycerol to acrylic acid: Single or double catalytic bed approaches. Catalysis Today 443, 114965 (2025)

Asadi, Z.; Marshall, C. P.; Trunschke, A.; Risse, T.: Revealing the Active State of a Cu/ZnO:Al Catalyst During Reverse Water-Gas Shift Reaction in an Operando Microwave Absorption Study. Angewandte Chemie International Edition 64 (46), 2202504280 (2025)

Asadi, Z.; Ziems, P.; Marshall, C. P.; Delgado Muñoz, D.; Feyerherm, R.; Girgsdies, F.; Riedel, W.; Teutloff, C.; Trunschke, A.; Risse, T.: Defects in Al-Doped ZnO in Reactions with CO₂ and H₂: An In Situ/Operando cw ESR-Study. The Journal of Physical Chemistry C 129 (41), S. 18841 - 18854 (2025)

Azizi, M.; Delesma, F. A.; Giantomassi, M.; Zavickis, D.; Kuisma, M.; Thyghesen, K.; Golze, D.; Buccheri, A.; Zhang, M.-Y.; Rinke, P. et al.; Draxl, C.; Gulans, A.; Gonze, X.: Precision benchmarks for solids: G₀W₀ calculations with different basis sets. Computational Materials Science 250, 113655 (2025)

Badarinarayana, A. K. M.; Pratsch, C.; Lunkenbein, T.; Jug, F.: Pattern Matching-Based Denoising for Images with Repeated Sub-Structures. Machine Learning and Knowledge Extraction 7 (2), 34 (2025)

Barreau, M.; Salusso, D.; Zhang, J.; Hävecker, M.; Teschner, D.; Efimenko, A.; Borfecchia, E.; Sobczak, K.; Zafeiratos, S.: Thermal Activation and Deactivation of Ni-Doped Ceria Catalysts in CO₂ Methanation. Small Science 5 (5), 2400540 (2025)

Batatia, I.; Benner, P.; Chiang, Y.; Elena, A. M.; Kovács, D. P.; Riebesell, J.; Advincula, X. R.; Asta, M.; Avaylon, M.; Baldwin, W. J. et al.; Berger, F.; Bernstein, N.; Bhowmik, A.; Bigi, F.; Blau, S. M.; Carare, V.; Ceriotti, M.; Chong, S.; Darby, J. P.; De, S.; Pia, F. D.; Deringer, V. L.; Elijošius, R.; El-Machachi, Z.; Fako, E.; Falcioni, F.; Ferrari, A. C.; Gardner, J. L. A.; Gawkowski, M. J.; Genreith-Schriever, A.; George, J.; Goodall, R. E. A.; Grandel, J.; Grey, C. P.; Grigorev, P.; Han, S.; Handley, W.; Heenen, H.; Hermansson, K.; Ho, C. H.; Hofmann, S.; Holm, C.; Jaafar, J.; Jakob, K.; Jung, H.; Kapil, V.; Kaplan, A. D.; Karimitari, N.; Kermode, J. R.; Kourtis, P.; Kroupa, N.; Kullgren, J.; Kuner, M. C.; Kuryla, D.; Liepuoniute, G.; Lin, C.; Margraf, J. T.; Magd˘au, I.-B.; Michaelides, A.; Moore, J. H.; Naik, A. A.; Niblett, S. P.; Norwood, S. W.; O’Neill, N.; Ortner, C.; Persson, K. A.; Reuter, K.; Rosen, A. S.; Rosset, L. A. M.; Schaaf, L. L.; Schran, C.; Shi, B. X.; Sivonxay, E.; Stenczel, T. K.; Sutton, C.; Svahn, V.; Swinburne, T. D.; Tilly, J.; van der Oord, C.; Vargas, S.; Varga-Umbrich, E.; Vegge, T.; Vondrák, M.; Wang, Y.; Witt, W. C.; Wolf, T.; Zills, F.; Csányi, G.: A foundation model for atomistic materials chemistry. The Journal of Chemical Physics 163 (18), 184110 (2025)

Bauer, C.; Zareh, F.; Nüßlein, L.; Frank, J.; Boniface, M.; Lunkenbein, T.; Kempe, R.: The Synthesis of Hydroquinolines from Nitroaldehydes and Ketones by Hydrogenation Sequences and Condensations. Chemistry – A European Journal 31 (28), e20250462 (2025)

Bellini, G.; Koch, G.; Girgsdies, F.; Dong, J.; Carey, S.; Timpe, O.; Auffermann, G.; Scheffler, M.; Schlögl, R.; Foppa, L. et al.; Trunschke, A.: CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and Artificial Intelligence. Angewandte Chemie International Edition 64 (6), e202417812 (2025)

Bergmann, N.; Bonnet, N.; Marzari, N.; Reuter, K.; Hörmann, N.: Machine Learning the Energetics of Electrified Solid-Liquid Interfaces. Physical Review Letters 135 (14), 146201 (2025)

Blahusch, J.; Jakob, K.; Margraf, J.; Reuter, K.; Lotsch, B. V.: Predict before You Precipitate: Learning Templating Effects in Hybrid Antimony and Bismuth Halides. Chemistry of Materials 37 (14), S. 5027 - 5035 (2025)

Bloß, D.; Dupuy, R.; Trinter, F.; Unger, I.; Walsh, N.; Öhrwall, G.; Golchert, N.; Klassen, G.; Krone, A.; Terao, Y. et al.; Viehmann, J. H.; Wülfing, L.; Richter, C.; Buttersack, T.; Cederbaum, L. S.; Hergenhahn, U.; Björneholm, O.; Ehresmann, A.; Hans, A.: Site- and Energy-Selective Low-Energy Electron Emission by X-rays in the Aqueous Phase. Journal of the American Chemical Society 147 (25), S. 22115 - 22120 (2025)