Wissenschaftliche Publikationen

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)

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)

Álvarez-Cuervo, J.; Obst, M.; Dixit, S.; Carini, G.; Tresguerres-Mata, A. I. F.; Lanza, C.; Terán-García, E.; Álvarez-Pérez, G.; Álvarez-Tomillo, L. F.; Diaz-Granados, K. et al.; Kowalski, R.; Senerath, A. S.; Müller, N. S.; Herrer, L.; De Teresa, J. M.; Wasserroth, S.; Klopf, J. M.; Beechem, T.; Wolf, M.; Eng, L. M.; Folland, T. G.; Tarazaga Martín-Luengo, A.; Martín-Sánchez, J.; Kehr, S. C.; Nikitin, A. Y.; Caldwell, J. D.; Alonso-González, P.; Paarmann, A.: Unidirectional ray polaritons in twisted asymmetric stacks. Nature Communications 15, 9042 (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), S. 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), S. 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), S. 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 32 (6), 063301 (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)

Buttersack, T.; Gladich, I.; Gholami, S.; Richter, C.; Dupuy, R.; Nicolas, C.; Trinter, F.; Trunschke, A.; Delgado Muñoz, D.; Arroyo, P. C. et al.; Parmentier, E. A.; Winter, B.; Winter, B.; Iezzi, L.; Roose, A.; Boucly, A.; Artiglia, L.; Ammann, M.; Signorell, R.; Bluhm, H.: Direct observation of the complex S(IV) equilibria at the liquid-vapor interface. Nature Communications 15, 8987 (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), S. 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), S. 572 - 580 (2024)

Chang, C.-W.; Greis, K.; Prabhu, G. R. D.; Wehner, D.; Kirschbaum, C.; Ober, K.; Torres-Boy, A. Y.; Leichnitz, S.; Meijer, G.; Helden, G. v. et al.; Seeberger, P. H.; Pagel, K.: Mechanistic insight into benzylidene-directed glycosylation reactions using cryogenic infrared spectroscopy. Nature Synthesis 3, S. 1377 - 1384 (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)

Cirera, B.; Liu, S.; Park, Y.; Ikutaro Hamada, I. H.; Wolf, M.; Shiotari, A.; Kumagai, T.: Single-molecule tip-enhanced Raman spectroscopy of C₆₀ on the Si(111)-(7x7) surface. Physical Chemistry Chemical Physics 26 (32), S. 21325 - 21331 (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), S. 5276 - 5290 (2024)