Scientific Publications

Akkoush, A.; Litman, Y.; Rossi, M.: A Hybrid-Density Functional Theory Study of Intrinsic Point Defects in MX₂ (M = Mo, W; X = S, Se) Monolayers. Physica Status Solidi A 221 (1), 2300180 (2024)

Avila-Bolivar, B.; Lopez Luna, M.; Yang, F.; Yoon, A.; Montiel, V.; Solla-Gullón, J.; Chee, S. W.; Roldan Cuenya, B.: Revealing the Intrinsic Restructuring of Bi₂O₃ Nanoparticles into Bi Nanosheets during Electrochemical CO₂ Reduction. ACS Applied Materials and Interfaces 16 (9), pp. 11552 - 11560 (2024)

Bagus, P. S.; Freund, H.-J.: X-ray photoelectron spectroscopy as a useful tool to study surfaces and model systems for heterogeneous catalysts: A review and perspective. Surface Science 745, 122471 (2024)

Bai, L.; Franco, F.; Timoshenko, J.; Rettenmaier, C.; Scholten, F.; Jeon, H.; Yoon, A.; Rüscher, M.; Herzog, A.; Haase, F. et al.; Kühl, S.; Chee, S. W.; Bergmann, A.; Roldan Cuenya, B.: Electrocatalytic Nitrate and Nitrite Reduction toward Ammonia using Cu₂O Nanocubes: Active Species and Reaction Mechanisms. Journal of the American Chemical Society 146 (14), pp. 9665 - 9678 (2024)

Barreau, M.; Salusso, D.; Zhang, J.; Hävecker, M.; Teschner, D.; Efimenko, A.; Bournel, F.; Gallet, J.-J.; Borfecchia, E.; Sobczak, K. et al.; Petit, C.; Zafeiratos , S.: Uncovering the critical function of lanthanum in CH₄ production from CO₂ using exsolved LaNiO₃ perovskite catalysts. Journal of Materials Chemistry A 12 (13), pp. 7605 - 7621 (2024)

Bashiri, N.; Brösigke, G.; Gioria, E.; Schmidt, J.; Konrad, M.; Oliveira, R. L.; Geske, M.; Rosowski, F.; Matera, S.; Schomäcker, R. et al.; Thomas, A.; Repke, J.-U.: Core-Shell catalyst particles for tandem catalysis: An experimental/numerical approach towards optimal design. Chemical Engineering Journal 495, 153080 (2024)

Bauer, S.; Benner, P.; Bereau, T.; Blum, V.; Boley, M.; Carbogno, C.; Catlow, C. R. A.; Dehm, G.; Eibl, S.; Ernstorfer, R. et al.; Fekete, A.; Foppa, L.; Fratzl, P.; Freysoldt, C.; Gault, B.; Ghiringhelli, L. M.; Giri, S. K.; Gladyshev, A.; Goyal, P.; Hattrick-Simpers, J.; Kabalan, L.; Karpov, P.; Khorrami, M. S.; Koch, C.; Kokott, S.; Kosch, T.; Kowalec, I.; Kremer, K.; Leitherer, A.; Li, Y.; Liebscher, C. H.; Logsdail, A. J.; Lu, Z.; Luong, F.; Marek, A.; Merz, F.; Mianroodi, J. R.; Neugebauer, J.; Pei, Z.; Purcell, T.; Raabe, D.; Rampp, M.; Rossi, M.; Rost, J.-M.; Saal, J. E.; Saalmann, U.; Sasidhar, K. N.; Saxena, A.; Sbailo, L.; Scheidgen, M.; Schloz, M.; Schmidt, D. F.; Teshuva, S.; Trunschke, A.; Wei, Y.; Weikum, G.; Xian, R. P.; Yao, Y.; Yin, J.; Zhao, M.; Scheffler, M.: Roadmap on Data-Centric Materials Science. Modelling and Simulation in Materials Science and Engineering (2024)

Beaulieu, S.; Dong, S.; Christiansson, V.; Werner, P.; Pincelli, T.; Ziegler, J. D.; Taniguchi, T.; Watanabe, K.; Chernikov, A.; Wolf, M. et al.; Rettig, L.; Ernstorfer, R.; Schüler, M.: Berry curvature signatures in chiroptical excitonic transitions. Science Advances 10 (26), eadk3897 (2024)

Bechtella, L.; Chunsheng, J.; Fentker, K.; Ertürk, G. R.; Safferthal, M.; Polewski, L.; Götze, M.; Graeber, S. Y.; Vos, G. M.; Struwe, W. B. et al.; Mall, M. A.; Mertins, P.; Karlsson, N. G.; Pagel, K.: Ion mobility-tandem mass spectrometry of mucin-type O-glycans. Nature Communications 15, 2611 (2024)

Bi, S.; Carbogno, C.; Zhang, I. Y.; Scheffler, M.: Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework. The Journal of Chemical Physics 160 (3), 034106 (2024)

Bloß, D.; Trinter, F.; Unger, I.; Zindel, C.; Honisch, C.; Viehmann, J.; Kiefer, N.; Marder, L.; Küstner-Wetekam, C.; Heikura, E. et al.; Cederbaum, L. S.; Björneholm, O.; Hergenhahn, U.; Ehresmann, A.; Hans, A.: X-ray radiation damage cycle of solvated inorganic ions. Nature Communications 15, 4594 (2024)

Caldas, L. d. S.; Prieto, M.; Tanase, L. C.; Tiwari, A.; Schmidt, T.; Roldan Cuenya, B.: Correlative In Situ Spectro-Microscopy of Supported Single CuO Nanoparticles: Unveiling the Relationships between Morphology and Chemical State during Thermal Reduction. ACS Nano 18 (21), pp. 13714 - 13725 (2024)

Carbonio, E.; Sulzmann, F.; Teschner, D.; Velasco Vélez, J.; Hävecker, M.; Knop-Gericke, A.; Schlögl, R.; Jones, T.: Thermal synthesis of electron deficient oxygen species on crystalline IrO₂. Catalysis Science & Technology 14 (3), pp. 572 - 580 (2024)

Chen, S.; Jelic, J.; Rein, D.; Najafishirtari, S.; Schmidt, F.; Girgsdies, F.; Kang, L.; Wandzilak, A.; Rabe, A.; Doronkin, D. E. et al.; Wang, J.; Ortega, K. F.; DeBeer, S.; Grunwaldt, J.-D.; Schlögl, R.; Lunkenbein, T.; Studt, F.; Behrens, M.: Highly loaded bimetallic iron-cobalt catalysts for hydrogen release from ammonia. Nature Communications 15, 871 (2024)

Cui, M.; Reuter, K.; Margraf, J.: Obtaining Robust Density Functional Tight-Binding Parameters for Solids across the Periodic Table. Journal of Chemical Theory and Computation 20 (12), pp. 5276 - 5290 (2024)

Davis, E.; Bergmann, A.; Kuhlenbeck, H.; Roldan Cuenya, B.: Facet Dependence of the Oxygen Evolution Reaction on Co₃O₄, CoFe₂O₄, and Fe₃O₄ epitaxial film electrocatalysts. Journal of the American Chemical Society 146 (20), pp. 13770 - 13782 (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)

Ding, Y.; Liu, Y.; Klyushin, A.; Zhang, L.; Han, G.; Liu, Z.; Li, J.; Zhang, B.; Gao, K.; Li, W. et al.; Eichel, R.-A.; Sun, X.; Qiao, Z.-A.; Heumann, S.: Ultrathin Two-dimensional Layered Composite Carbosilicates from in situ Unzipped Carbon Nanotubes and Exfoliated Bulk Silica. Angewandte Chemie International Edition 63 (7), e202318043 (2024)

Ebert, F.; Ingale, P.; Vogl, S.; Praetz, S.; Schlesiger, C.; Pfister, N.; Naumann d'Alnoncourt, R.; Roldan Cuenya, B.; Thomas, A.; Gioria, E. et al.; Rosowski, F.: Cobalt(II) Nanoclusters Incorporated in Ordered Mesoporous Al₂O₃ for Stable and Coke-Resistant Propane Dehydrogenation. ACS Catalysis 14, pp. 9993 - 10008 (2024)

Eibenberger Arias, S.: Controlling the Internal States of Chiral Molecules. Bunsen-Magazin 2024 (1), pp. 37 - 40 (2024)