Publikationen des Fritz-Haber-Instituts (2001-)

Zeitschriftenartikel

Jakob, K., A. Walsh, K. Reuter und J. Margraf: Learning Crystallographic Disorder: Bridging Prediction and Experiment in Materials Discovery. Advanced Materials 38 (5), e14226 (2026).

MPG.PuRe

Zeitschriftenartikel

Lawes, N., I. Kowalec, S. Mediavilla-Madrigal, K.J. Aggett, L.R. Smith, M. Dearg, T.J.A. Slater, E. McCarthy, H.I. Rivera-Arrieta, M. Scheffler, D.J. Morgan, D.J. Willock, A.M. Beale, A.J. Logsdial, N.F. Dummer, M. Bowker, C.R.A. Catlow, S.H. Taylor und G.J. Hutchings : The Important Role of Alloy-Oxide Interfaces in Controlling Methanol Formation in CO₂ Hydrogenation. ACS Catalysis, im Druck.

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

Pfeiffer, W., N.S. Müller, R. Hillenbrand, I. Niehues und P. Kusch: Correlation of near-field optical microscopy and tip-assisted photoluminescence. Journal of Microscopy 301 (1), 20–29 (2026).

MPG.PuRe

Zeitschriftenartikel

Silva, A., D. Teschner, T. Jones und S. Piccinin: 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).

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

2025

Zeitschriftenartikel

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 und M. Weinelt: Time-resolved photoelectron spectroscopy at surfaces. Surface Science 753, 122631 (2025).

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

Ainsar, M., K. Kooser, M. Kodu, G. Kelp, A. Tamm, T. Käämbre, P. Möller, T. Romann, M. Hävecker, T. Götsch und G. Nurk: 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).

MPG.PuRe

Zeitschriftenartikel

Alcaraz, M.R., M. Montemurro, P.L. Pisano, J.M. Lombardi und S.A. Bortolato: 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).

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

Arriba, A.de, D. Delgado Muñoz, P. Concepción und J.M. López Nieto: 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).

MPG.PuRe

Zeitschriftenartikel

Asadi, Z., C.P. Marshall, A. Trunschke und T. Risse: 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).

MPG.PuRe

Zeitschriftenartikel

Asadi, Z., P. Ziems, C.P. Marshall, D. Delgado Muñoz, R. Feyerherm, F. Girgsdies, W. Riedel, C. Teutloff, A. Trunschke und T. Risse: 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), 18841–18854 (2025).

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

Bellini, G., G. Koch, F. Girgsdies, J. Dong, S. Carey, O. Timpe, G. Auffermann, M. Scheffler, R. Schlögl, L. Foppa und A. Trunschke: 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).

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

Bloß, D., N.V. Kryzhevoi, J. Maurmann, P. Schmidt, A. Knie, J.H. Viehmann, C. Küstner-Wetekam, S. Deinert, G. Hartmann, F. Trinter, L.S. Cederbaum, A. Ehresmann, A.I. Kuleff und A. Hans: Interplay of protection and damage through intermolecular processes in the decay of electronic core holes in microsolvated organic molecules. Physical Chemistry Chemical Physics 27 (18), 9329–9335 (2025).

MPG.PuRe

Zeitschriftenartikel

Brandt, V., A. Fielicke, G. Meijer und M. Green: Photoelectron Circular Dichroism in the Photodetachment of Deprotonated 1-Phenylethanol. The Journal of Physical Chemistry Letters 16 (6), 1478–1484 (2025).

MPG.PuRe

Zeitschriftenartikel

Butnarasu, C., M. Safferthal, J. Thomas, T.L. Povolotsky, R. Diehn, K. Fentker, P. Mertins, K. Pagel und D.C. Lauster: Structural determinants of mucins in influenza virus inhibition: The role of sialylated glycans and molecular size. International Journal of Biological Macromolecules 307 (4), 142357 (2025).

MPG.PuRe

Zeitschriftenartikel

Buttersack, T., S. Bauerecker und T. Leisner: Challenges in contactless temperature determination of supercooled aqueous droplets. Proceedings of the National Academy of Sciences of the United States of America 122 (41), e2511453122 (2025).

MPG.PuRe

Zeitschriftenartikel

Caliebe, W.A., A. Kalinko, M. Viehweger, S. Pfeffer, J. Horbach, M. Görlitz, S. Peredkov, A. Bergmann und J. Timoshenko: The New OperandoCat Beamline P63 at PETRA III. Journal of Physics: Conference Series 3010, 012168 (2025).

MPG.PuRe

Zeitschriftenartikel

Campos-Jara, S., T. Roorda, L.P.M. de Jong, V. Virchenko, A. Jiao, M. Prieto, L.C. Tanase, M.A. Mawass, J.-W. Hsueh, V. Calvi, J. van Os, N. Félez-Guerrero, R. Monsma, R. van Rijn, T. Schmidt, G. Schneider und I.M.N. Groot: Novel Precursor for h-BN Synthesis on Ni(111) Substrates. The Journal of Physical Chemistry C 129 (35), 15693–15701 (2025).

MPG.PuRe

Zeitschriftenartikel

Cao, Y., E. Keller, J.F. Rowen, J. Margraf, K. Reuter und K. Morgenstern: Self-Assembly of Monosized Cyclic Nanoarchitectures under Surface Confinement. ACS Nano 19 (24), 21942–21949 (2025).

MPG.PuRe

Zeitschriftenartikel

Carini, G., R. Niemann, N.S. Müller, M. Wolf und A. Paarmann: Surface Phonon Polariton Ellipsometry. ACS Photonics 12 (2), 792–800 (2025).

MPG.PuRe

Zeitschriftenartikel

Caruso, F., M.A. Sentef, C. Attaccalite, M. Bonitz, C. Draxl, U.D. Giovannini, M. Eckstein, R. Ernstorfer, M. Fechner, M. Grüning, H. Hübener, J.-P. Joost, D.M. Juraschek, C. Karrasch, D.M. Kennes, S. Latini, I.-T. Lu, O. Neufeld, E. Perfetto, L. Rettig, R.R. Pela, A. Rubio, J.F. Rudzinski, M. Ruggenthaler, D. Sangalli, M. Schüler, S. Shallcross, S. Sharma, G. Stefanucci und P. Werner: The 2025 roadmap to ultrafast dynamics: frontiers of theoretical and computational modeling. JPhys Materials 9 (1), 012501 (2025).

MPG.PuRe

Zeitschriftenartikel

Chan, Y.-T., C. Grosu, M. Kick, P. Jakes, T. Gigl, S. Seidlmayer, W. Egger, R.-A. Eichel, J. Granwehr, C. Hugenschmidt und C. Scheurer: The origin of enhanced conductivity and structure change in defective Li₄Ti₅O₁₂: a study combining theoretical and experimental perspectives. Journal of Materials Chemistry A 13 (38), 32149–32158 (2025).

MPG.PuRe

Zeitschriftenartikel

Chang, C.-W., D. Wehner, G.R.D. Prabhu, E. Moon, M. Safferthal, L. Bechtella, N. Österlund, G.M. Vos und K. Pagel: Elucidating reactive sugar-intermediates by mass spectrometry. Communications Chemistry 8 (1), 67 (2025).

MPG.PuRe

Zeitschriftenartikel

Chee, S.W. und B. Roldan Cuenya: Revealing the Structure and Chemistry of Electrocatalysts during Reaction with Correlated Electrochemical Liquid Cell Electron and X-ray Microscopy. Microscopy and Microanalysis 31 (Suppl. 1), 1430–1430 (2025).

MPG.PuRe

Zeitschriftenartikel

Chekhov, A., Y. Behovits, J. Heitz, M.-A. Syskaki, S. Jaiswal, O. Gückstock, B. Rosinus Serrano, A. Ruge, J. Kredl, M. Wolf, M. Münzenberg, G. Jakob, M. Kläui, T. Seifert und T. Kampfrath: Distortion-free sampling of ultrabroadband terahertz electric fields by interfacial spin accumulation. Science Advances 11 (12), eadq7741 (2025).

MPG.PuRe

Zeitschriftenartikel

Cheng, D., K.-L.C. Nguyen, V. Sumaria, Z. Wei, Z. Zhang, W. Gee, Y. Li, C.G. Morales-Guio, M. Heyde, B. Roldan Cuenya, A.N. Alexandrova und P. Sautet: Structure Sensitivity and Catalyst Restructuring for CO₂ Electro-reduction on Copper. Nature Communications 16, 4064 (2025).

MPG.PuRe

Zeitschriftenartikel

Cherasse, M., N. Heshmati, J. Urban, F. Ünlü, M.S. Spencer, M. Frenzel, L. Perfetti, S. Mathur und S.F. Maehrlein: Enhanced Lattice Coherences and Improved Structural Stability in Quadruple A-Site Substituted Lead Bromide Perovskites. Small 21 (21), 2500977 (2025).

MPG.PuRe

Zeitschriftenartikel

Cho, Y.K., S.-H. Jeon, J.Y. Park, H. Kim, B.-J. Shim, K. Nam, S.S. Köcher, H. Lee, H.-K. Woo, J.H. Park, Y. Kim, J.-S. Kim, H. Lee und I.-S. Shin: Discovery of a new coreactant for highly efficient and reliable electrochemiluminescence. Cell Reports Physical Science 6 (10), 102864 (2025).

MPG.PuRe

Zeitschriftenartikel

Choi, J., K. Nam, Y.T. Malik, R. Leiter, M. Zarrabeitia, C. Scheurer und S. Fleischmann: Interlayer Spacing Control of MoS₂ with Covalent Thiol Functionalization: Understanding Structure and Electrochemistry from Experiments and Simulation. ACS Nano 19 (40), 35425–35437 (2025).

MPG.PuRe

Zeitschriftenartikel

Cruz, D., S. Żółtowska, O. Savateev, M. Antonietti und P. Giusto: Carbon nitride caught in the act of artificial photosynthesis. Nature Communications 16, 374 (2025).

MPG.PuRe

Zeitschriftenartikel

Cui, M., K. Reuter und J. Margraf: Multi-fidelity transfer learning for quantum chemical data using a robust density functional tight binding baseline. Machine Learning: Science and Technology 6 (1), 015071 (2025).

MPG.PuRe

Zeitschriftenartikel

Dahlmann, F., C.E. Griesbach, A.Y. Torres-Boy, G.von Helden, M.W. Peczuh, K. Pagel und K. Greis: Direct Experimental Characterization of a Sialyl Cation. Chemistry – A European Journal 31 (7), e202403724 (2025).

MPG.PuRe

Zeitschriftenartikel

Das Mohapatra, B., R. Rouzegar, E. Papaioannou, T. Kampfrath und G. Schmidt: Controlling charge dynamics in nanopatterned spintronic terahertz emitters. Physical Review Applied 23 (1), 014024 (2025).

MPG.PuRe

Zeitschriftenartikel

de Abajo, F.J.G., D.N. Basov, F.H.L. Koppens, L. Orsini, M. Ceccanti, S. Castilla, L. Cavicchi, M. Polini, P.A.D. Gonçalves, A.T. Costa, N.M.R. Peres, N.A. Mortensen, S. Bharadwaj, Z. Jacob, P.J. Schuck, A.N. Pasupathy, M. Delor, M.K. Liu, A. Mugarza, P. Merino, M.G. Cuxart, E. Chávez-Angel, M. Švec, L.H.G. Tizei, F. Dirnberger, H. Deng, C. Schneider, V. Menon, T. Deilmann, A. Chernikov, K.S. Thygesen, Y. Abate, M. Terrones, V.K. Sangwan, M.C. Hersam, L. Yu, X. Chen, T.F. Heinz, P. Murthy, M. Kroner, T. Smolenski, D. Thureja, T. Chervy, A. Genco, C. Trovatello, G. Cerullo, S.D. Conte, D. Timmer, A.D. Sio, C. Lienau, N. Shang, H. Hong, K. Liu, Z. Sun, L.A. Rozema, P. Walther, A. Alù, A. Marini, M. Cotrufo, R. Queiroz, X.-Y. Zhu, J.D. Cox, E.J.C. Dias, Á.R. Echarri, F. Iyikanat, P. Herrmann, N. Tornow, S. Klimmer, J. Wilhelm, G. Soavi, Z. Sun, S. Wu, Y. Xiong, O. Matsyshyn, R.K. Kumar, J.C.W. Song, T. Bucher, A. Gorlach, S. Tsesses, I. Kaminer, J. Schwab, F. Mangold, H. Giessen, M.S. Sánchez, D.K. Efetov, T. Low, G. Gómez-Santos, T. Stauber, G. Álvarez-Pérez, J. Duan, L. Martín-Moreno, A. Paarmann, J.D. Caldwell, A.Y. Nikitin, P. Alonso-González, N.S. Müller, V. Volkov, D. Jariwala, T. Shegai, J. van de Groep, A. Boltasseva, I.V. Bondarev, V.M. Shalaev, J. Simon, C. Fruhling, G. Shen, D. Novko, S. Tan, B. Wang, H. Petek, V. Mkhitaryan, R. Yu, A. Manjavacas, J.E. Ortega, X. Cheng, R. Tian, D. Mao, D.V. Thourhout, X. Gan, Q. Dai, A. Sternbach, Y. Zhou, M. Hafezi, D. Litvinov, M. Grzeszczyk, K.S. Novoselov, M. Koperski, S. Papadopoulos, L. Novotny, L. Viti, M.S. Vitiello, N.D. Cottam, B.T. Dewes, O. Makarovsky, A. Patanè, Y. Song, M. Cai, J. Chen, D. Naveh, H. Jang, S. Park, F. Xia, P.K. Jenke, J. Bajo, B. Braun, K.S. Burch, L. Zhao und X. Xu: Roadmap for Photonics with 2D Materials. ACS Photonics 12 (8), 3961–4095 (2025).

MPG.PuRe

Zeitschriftenartikel

Deka, N., D. Bernsmeier und R. Mom: Ti Dopants as a Morphology-Stabilizing Agent in Mesoporous Ruthenium Oxide Electrodes. Inorganic Chemistry 64 (43), 21333–21340 (2025).

MPG.PuRe

Zeitschriftenartikel

Delgado Muñoz, D., G. Koch, S. Jiang, J. Dong, J. Kröhnert, F. Schmidt, T. Lunkenbein, C. Galdeano Ruano, J. Gaona-Miguélez, D. Troya, P. Oña-Burgos und A. Trunschke: Low-Temperature Exsolution of Rh from Mixed ZnFeRh Oxides toward Stable and Selective Catalysts in Liquid-Phase Hydroformylation. Journal of the American Chemical Society 147 (7), 5887–5903 (2025).

MPG.PuRe

Zeitschriftenartikel

Dembélé, K., J. Wang, M. Boniface, J. Folke, L. Sandoval Diaz, F. Girgsdies, A. Hammud, D. Kordus, G. Koch, Z. Gheisari, R. Blume, W. Jiang, A. Knop-Gericke, R. Eckert, S. Reitmeier, A. Reitzmann, R. Schlögl, B. Roldan Cuenya, J. Timoshenko, H. Ruland und T. Lunkenbein: The Haber Bosch Catalyst from Solid state Chemistry to Mesotechnology. Advanced Energy Materials 15 (33), 2500159 (2025).

MPG.PuRe