Publications

Fritz Haber Institute of the Max Planck Society

Journal Article (8597)

2025

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Moerman, E., A. Gallo, A. Irmler, T. Schäfer, F. Hummel, A. Grüneis and M. Scheffler: Finite-Size Effects in Periodic EOM-CCSD for Ionization Energies and Electron Affinities: Convergence Rate and Extrapolation to the Thermodynamic Limit. Journal of Chemical Theory and Computation 21 (4), 1865–1878 (2025).

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Moerman, E., H. Miranda, A. Gallo, A. Irmler, T. Schäfer, F. Hummel, M. Engel, G. Kresse, M. Scheffler and A. Grüneis: Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids. Physical Review B 111 (12), L121202 (2025).

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Müller, A., P.-M. Hillenbrand, S.-X. Wang, S. Schippers, I. Bray, A.S. Kheifets, E. Lindroth, S. Reinwardt, M. Martins, J. Seltmann and F. Trinter: Direct double ionization of the He-like B³⁺ ion by a single photon. Physical Review A 111 (2), 023115 (2025).

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Pan, Y., P.-N. Hildebrandt, D. Zahn, M. Zacharias, Y.W. Windsor, R. Ernstorfer, F. Caruso and H. Seiler: Momentum-Resolved Signatures of Carrier Screening Effects on Electron-Phonon Coupling in MoS₂. ACS Nano 19 (11), 11381–11389 (2025).

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Park, J.-H., K. Nam, Y.K. Cho, M.S. Arai, D.-H. Kim and H. Lee: Mercury(II) Ion Sensing through in Situ Synthesis of Gold Nanoparticles. ACS Applied Nano Materials 8 (12), 6025–6034 (2025).

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Pillai, H.S., H. Heenen, K. Reuter and V.J. Bukas: Bridging the scales within transport-coupled kinetic models for heterogeneous electrocatalysis. Current Opinion in Electrochemistry 49, 101631 (2025).

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Poltavsky, I., M. Puleva, A. Charkin-Gorbulin, G. Fonseca, I. Batatia, d N.J. Browning, S. Chmiela, M. Cui, J.T. Frank, S. Heinen, B. Huang, S. Käser, A. Kabylda, D. Khan, C. Müller, A.J.A. Price, K. Riedmiller, K. Töpfer, T.W. Ko, M. Meuwly, M. Rupp, G. Csányi, O.A. von Lilienfeld, J.T. Margraf, K.-R. Müller and A. Tkatchenko: Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023. Chemical Science 16 (8), 3738–3754 (2025).

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

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Presel, F., J. Paier, F.C. Calaza, N. Nilius, M. Sterrer and H.-J. Freund: Complexity of CO2 Activation and Reaction on Surfaces in Relation to Heterogeneous Catalysis: A Review and Perspective. Topics in Catalysis, in press.

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Purcel, M., A.S. Müller, P. Diehl, K. Kappis, A. Trunschke and M. Muhler: Long-Term Stability of Ammonia Decomposition over Nickel-Based Catalysts. Energy Technology 13 (2), 2400678 (2025).

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Qureshi, M.U., S. Matera, D. Runge, C. Merdon, J. Fuhrmann, J.-U. Repke and G. Brösigke: Reduced order CFD modeling approach based on the asymptotic expansion-An application for heterogeneous catalytic systems. Chemical Engineering Journal 504, 158684 (2025).

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Rivera-Arrieta, H.I. and L. Foppa: Rules Describing CO₂ Activation on Single-Atom Alloys from DFT-Meta-GGA Calculations and Artificial Intelligence. ACS Catalysis 15 (4), 2916–2926 (2025).

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Rüscher, M., J.B. Jang, A. Martini, P. Bischoff, W. Frandsen, J. Timoshenko and B. Roldan Cuenya: Laboratory-Based Time-Resolved In Situ X-Ray Absorption Spectroscopy for Tracking Transformations of Working Electrocatalysts. Chemistry Europe 2500016 (2025).

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

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Seo, J., D. Kim, S. Gewinner, W. Schöllkopf, M.T. Bowers, K. Pagel and G.von Helden: Infrared multiple photon dissociation spectroscopy of protonated amino acid clusters with non-interacting side chains in the gas phase. International Journal of Mass Spectrometry 508, 117394 (2025).

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Shi, R., M.-Y. Zhang, P. Lin, L. He and X. Ren: LibRPA: A software package for low-scaling first-principles calculations of random phase approximation electron correlation energy based on numerical atomic orbitals. Computer Physics Communications 309, 109496 (2025).

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Speckhard, D., C. Carbogno, L.M. Ghiringhelli, S. Lubeck, M. Scheffler and C. Draxl: Extrapolation to the complete basis-set limit in density-functional theory using statistical learning. Physical Review Materials 9 (1), 013801 (2025).

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Stemer, D., S. Thürmer, F. Trinter, U. Hergenhahn, M. Pugini, B. Credidio, S. Malerz, I. Wilkinson, L. Nahon, G. Meijer, I. Powis and B. Winter: Photoelectron circular dichroism of aqueous-phase alanine. Chemical Science, in press.

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Torres-Boy, A.Y., M. Taccone, K. Ober, M.B.T. Osenton, G. Meijer, G.von Helden and B. Martínez-Haya: Spectroscopic investigation of proton bonding at sub-kelvin temperatures. Physical Chemistry Chemical Physics 27 (4), 1990–2000 (2025).

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Travnikova, O., F. Trinter, M. Agåker, G. Visentin, J. Andersson, L. Kjellsson, I. Ismail, N. Velasquez, D. Koulentianos, M. Harder, Z. Yin, J. Söderström, T. Marchenko, R. Guillemin, O.D. McGinnis, H. Ågren, S. Fritzsche, M. Simon, J.-E. Rubensson and J. Nordgren: Neutral Sulfur Atom Formation in Decay of Deep Core Holes in SF6. Physical Review Letters 134 (6), 063003 (2025).

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Tschammer, R., L. Buß, E. Pożarowska, C. Morales, S.D. Senanayake, M. Prieto, L.C. Tanase, L.de S. Caldas, A. Tiwari, T. Schmidt, M.A. Niño, M. Foerster, J. Falta and J.I. Flege: High-Temperature Growth of CeO_x on Au(111) and Behavior under Reducing and Oxidizing Conditions. The Journal of Physical Chemistry C 129 (7), 3583–3594 (2025).

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

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

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Wiedenhaupt, H., F. Schulz, L. Parra Lopez, A. Hammud, Y. Park, A. Shiotari, T. Kumagai, M. Wolf and M. Müller: Plasmonic Light Emission by Inelastic Charge Transport in Ultrathin Zinc Oxide/Metal Heterostructures. Nano Letters 25 (7), 2870–2877 (2025).

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Yoon, A., L. Bai, F. Yang, F. Franco, C. Zhan, M. Rüscher, J. Timoshenko, C. Pratsch, S. Werner, H. Jeon, M.C.O. Monteiro, S.W. Chee and B. Roldan Cuenya: Revealing catalyst restructuring and composition during nitrate electroreduction through correlated operando microscopy and spectroscopy. Nature Materials, in press.

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Zhu, J., S.K. Shaikhutdinov and B. Roldan Cuenya: Structure-reactivity relationships in CO₂ hydrogenation to C₂₊ chemicals on Fe-based catalysts. Chemical Science 16 (3), 1071–1092 (2025).

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2024

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Aeschlimann, M., J.P. Bange, M. Bauer, U. Bovensiepen, H.-J. Elmers, T. Fauster, L. Gierster, U. Höfer, R. Huber, A. Li, X. Li, S. Mathias, K. Morgenstern, H. Petek, M. Reutzel, K. Rossnagel, G. Schönhense, M. Scholz, B. Stadtmüller, J. Stähler, S. Tan, B. Wang, Z. Wang and M. Weinelt: Time-resolved photoelectron spectroscopy at surfaces. Surface Science 753, 122631 (2024).

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Akkoush, A., Y. Litman and M. Rossi: 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).

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Alostaz, A., O. Gueckstock, J. Tong, J. Kredl, C. In, M. Münzenberg, C.M. Schneider, T. Kampfrath and T.S. Seifert: Tunable ultrabroadband hybrid terahertz emitter combining a spintronic and a GaSe source. Applied Physics Letters 125 (21), 212402 (2024).

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Álvarez-Cuervo, J., M. Obst, S. Dixit, G. Carini, A.I.F. Tresguerres-Mata, C. Lanza, E. Terán-García, G. Álvarez-Pérez, L.F. Álvarez-Tomillo, K. Diaz-Granados, R. Kowalski, A.S. Senerath, N.S. Müller, L. Herrer, J.M. De Teresa, S. Wasserroth, J.M. Klopf, T. Beechem, M. Wolf, L.M. Eng, T.G. Folland, A. Tarazaga Martín-Luengo, J. Martín-Sánchez, S.C. Kehr, A.Y. Nikitin, J.D. Caldwell, P. Alonso-González and A. Paarmann: Unidirectional ray polaritons in twisted asymmetric stacks. Nature Communications 15, 9042 (2024).

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

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Bagus, P.S. and H.-J. Freund: 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).

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

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

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

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Bauer, S., P. Benner, T. Bereau, V. Blum, M. Boley, C. Carbogno, C.R.A. Catlow, G. Dehm, S. Eibl, R. Ernstorfer, A. Fekete, L. Foppa, P. Fratzl, C. Freysoldt, B. Gault, L.M. Ghiringhelli, S.K. Giri, A. Gladyshev, P. Goyal, J. Hattrick-Simpers, L. Kabalan, P. Karpov, M.S. Khorrami, C. Koch, S. Kokott, T. Kosch, I. Kowalec, K. Kremer, A. Leitherer, Y. Li, C.H. Liebscher, A.J. Logsdail, Z. Lu, F. Luong, A. Marek, F. Merz, J.R. Mianroodi, J. Neugebauer, Z. Pei, T. Purcell, D. Raabe, M. Rampp, M. Rossi, J.-M. Rost, J.E. Saal, U. Saalmann, K.N. Sasidhar, A. Saxena, L. Sbailo, M. Scheidgen, M. Schloz, D.F. Schmidt, S. Teshuva, A. Trunschke, Y. Wei, G. Weikum, R.P. Xian, Y. Yao, J. Yin, M. Zhao and M. Scheffler: Roadmap on data-centric materials science. Modelling and Simulation in Materials Science and Engineering 32 (6), 063301 (2024).

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

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

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Bi, S., C. Carbogno, I.Y. Zhang and M. Scheffler: 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).

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

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

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Caldas, L.de S., M. Prieto, L.C. Tanase, A. Tiwari, T. Schmidt and B. Roldan Cuenya: 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), 13714–13725 (2024).

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

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Chang, C.-W., K. Greis, G.R.D. Prabhu, D. Wehner, C. Kirschbaum, K. Ober, A.Y. Torres-Boy, S. Leichnitz, G. Meijer, G.von Helden, P.H. Seeberger and K. Pagel: Mechanistic insight into benzylidene-directed glycosylation reactions using cryogenic infrared spectroscopy. Nature Synthesis 3, 1377–1384 (2024).

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

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

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Credidio, B., S. Thürmer, D. Stemer, M. Pugini, F. Trinter, J. Vokrouhlický, P. Slavíček and B. Winter: From Gas to Solution: The Changing Neutral Structure of Proline upon Solvation. The Journal of Physical Chemistry A 128 (47), 10202–10212 (2024).

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

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Davis, E., A. Bergmann, H. Kuhlenbeck and B. Roldan Cuenya: Facet Dependence of the Oxygen Evolution Reaction on Co₃O₄, CoFe₂O₄, and Fe₃O₄ epitaxial film electrocatalysts. Journal of the American Chemical Society 146 (20), 13770–13782 (2024).

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

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