Fritz Haber Institute of the Max Planck Society

Publications by the Fritz Haber Institute (2001-)

Journal Article (9065)

2026

Journal Article

Abbott, J.W., C.M. Acosta, A. Akkoush, A. Ambrosetti, V. Atalla, A. Bagrets, J. Behler, D. Berger, H. Bertschi, B. Bieniek, J. Björk, V. Blum, S. Bohloul, C.L. Box, N. Boyer, D.S. Brambila, G.A. Bramley, K.R. Bryenton, C. Carbogno, F. Caruso, S. Chutia, M. Ceriotti, G. Csanyi, F.A. Delesma, F. Della Sala, B. Delley, R.A. DiStasio, M. Dragoumi, S. Driessen, M. Dvorak, S. Erker, F. Evers, E. Fabiano, M.R. Farrow, F. Fiebig, J. Filser, L. Foppa, L. Gallandi, A. Garcia, R. Gehrke, S. Ghan, L.M. Ghiringhelli, M. Glass, S. Goedecker, D. Golze, M. Gramzow, J.A. Green, A. Grisafi, A. Grüneis, J. Günzl, S. Gutzeit, S.J. Hall, F. Hanke, V. Havu, X. He, J. Hekele, O. Hellman, U. Herath, J. Hermann, D. Hernangomez-Perez, O.T. Hofmann, J. Hoja, S. Hollweger, L. Hörmann, B. Hourahine, W.B. How, W.P. Huhn, M. Hülsberg, T. Jacob, S.P. Jand, H. Jiang, E.R. Johnson, W. Jürgens, J.M. Kahk, Y. Kanai, K. Kang, P. Karpov, E. Keller, R. Kempt, D. Khan, M. Kick, B.P. Klein, J. Kloppenburg, A. Knoll, F. Knoop, F. Knuth, S.S. Köcher, J. Kockläuner, S. Kokott, T. Körzdörfer, H.-H. Kowalski, P. Kratzer, P. Kus, R. Laasner, B. Lang, B. Lange, M.F. Langer, A.H. Larsen, H. Lederer, S. Lehtola, M. Leucke, S. Levchenko, A. Lewis, O.A.von Lilienfeld, K. Lion, W. Lipsunen, J. Lischner, Y. Litman, C. Liu, Q.-L. Liu, S. Liu, A.J. Logsdail, M. Lorke, Z. Lou, I. Mandzhieva, A. Marek, J.T. Margraf, R.J. Maurer, F. Merz, J. Meyer, G.S. Michelitsch, T. Mizoguchi, E. Moerman, J. Morgenstein, J. Moussa, A. Sugathan Nair, L. Nemec, H. Oberhofer, R.L. Panades-Barrueta, T. Patlolla, M. Pogodaeva, A. Pöppl, A.J.A. Price, T.A.R. Purcell, J. Quan, N. Raimbault, M. Rampp, K. Rasim, R. Redmer, X. Ren, K. Reuter, N.A. Richter, S. Ringe, P. Rinke, S.P. Rittmeyer, H.I. Rivera-Arrieta, M. Ropo, M. Rossi, V. Ruiz, N. Rybin, A. Sanfilippo, M. Scheffler, C. Scheurer, C. Schober, F. Schubert, T. Shen, H. Shang, K. Shibata, A. Sobolev, R. Song, A. Soon, D.T. Speckhard, P.V. Stishenko, E. Stocco, M.N. Tahir, I. Takahara, J. Tang, Z. Tang, T. Theis, F. Theiss, A. Tkatchenko, M. Todorovic, G. Trenins, O.T. Unke, A. Vazquez-Mayagoitia, O. van Vuren, D. Waldschmidt, H. Wang, Y. Wang, J. Wieferink, J. Wilhelm, S. Woodley, J. Xu, Y. Xu, Y. Yao, Y. Yao, M. Yoon, V.W.-zhe Yu, Z. Yuan, M. Zacharias, I.Y. Zhang, M.-Y. Zhang, W. Zhang, X. Zhang, R. Zhao, S. Zhao, R. Zhou, Y. Zhou and T. Zhu: Roadmap on Advancements of the FHI-aims Software Package. Electronic Structure, in press.

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Abdiaziz, K., L. Ni, D. Demirbas, H. Haak, E. Reijerse, P. Theis, W. Jiang, S. Chabbra, T. Lunkenbein, U.I. Kramm and A. Schnegg: Reversibly Redox Active Iron Oxide Structures in FeNC Catalysts Identified by Microscopy and Spectroelectrochemical EPR and Mössbauer Methods. Journal of the American Chemical Society 148 (4), 3995–4007 (2026).

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Akbar, M.A.A., B. Friedrich and S. Kais: Emergence of a Luttinger liquid phase in an array of chiral molecules. Physical Review Research 8 (2), 023340 (2026).

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Ali, H., P. König, X.Q. Tran, A. Kaus, H. Türk, A. Hammud, Z. Gheisari, V. Vibhu, V. Roddatis, F. Schmidt, R. Blume, P. Zeller, T. Frömling, F. Gunkel, A. Knop-Gericke, K. Reuter, R.-A. Eichel, C. Scheurer and T. Lunkenbein: Interfacial Atomic and Electronic Structures of LSM/YSZ Thin Films as Models for SOC Air Electrodes. ChemElectroChem 13 (6), e202500343 (2026).

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Angona, J., D. Valavanis, D. Houghton, F. Yang, T.S. Rossi, J. Clausmeyer, B. Roldan Cuenya, J.V. Macpherson, P.R. Unwin and K. Tschulik: Multiscale Analysis of Electrochemical Dealloying of Bimetallic Nanoparticles to Tune Catalytic Activity. ACS Applied Materials & Interfaces 18 (15), 21964–21977 (2026).

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Arnaud, T.S., R.W. Spangler, J.D. Georgaras, J.B. Haber, D. Hirt, M. Obst, G. Álvarez-Pérez, M. Long, F.G. Kaps, J. Wetzel, C. Ragle, J.E. Buchner, Y. Kim, A.S. Senarath, R. Niemann, M. He, G. Carini, U. Arregui-Leon, A.C. Behera, R. Bangari, N. Sahoo, N.C. Brumby, J.M. Klopf, M. Wolf, L.M. Eng, S.C. Kehr, T.G. Folland, A. Paarmann, P.E. Hopkins, F. Jornada, J.-P. Maria and J.D. Caldwell: Tailoring Phonon-Driven Responses in α-MoO₃ through Isotopic Enrichment. Advanced Materials 38 (39), e73629 (2026).

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Beiersdorfer, A., L. Hetzel, F. Deißenbeck, C. Staacke and C.J. Stein: GAP vs. MACE: efficiency evaluation in a liquid electrolyte system. Machine Learning: Science and Technology 7 (1), 015016 (2026).

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Berenstein, V., G. Valtolina, Z. Amitay and N. Moiseyev: Cavity-Induced Enhancement of Reaction Rate for a Weakly Asymmetric Isotope Exchange Reaction. Journal of Chemical Theory and Computation 22 (4), 1594–1600 (2026).

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Bergmann, N., K. Reuter and N. Hörmann: Erasing dielectric breakdown artifacts to machine-learn charged Pt-water interfaces. The Journal of Chemical Physics 164 (17), 174110 (2026).

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Beshara, G.-M., T. Heinrich, A. Pitzer, K. Engel, K. Raue, F. Krumeich, W.J. Stark, D. Teschner and J. Pérez-Ramírez: Gold-Modified Rare Earth Oxides with Tunable Lattice Oxygen Reactivity for N₂O Synthesis. ACS Catalysis 16 (7), 6509–6524 (2026).

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Bierhance, G., C. In, E. Rongione, R. Rouzegar, O. Gueckstock, E. Longo, L. Baringthon, N. Reyren, R. Lebrun, J.-M. George, P. Tsipas, M. Wolf, T.S. Seifert, R. Mantovan, H. Jaffrès, A. Dimoulas and T. Kampfrath: Terahertz time-domain signatures of the inverse Edelstein effect in topological-insulator/ferromagnet heterostructures. Physical Review Applied 25 (2), 024054 (2026).

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Boniface, M., T. Götsch, J. Dong, J. Kröhnert, E. Frei, A. Trunschke, R. Schlögl, B. Roldan Cuenya and T. Lunkenbein: Dynamics of a Cu/ZnO/Al₂O₃ catalyst revealed by operando transmission electron microscopy during CO₂ hydrogenation. Nature Catalysis 9, 404–413 (2026).

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Borne, K.D., R. Boll, T.M. Baumann, S. Bhattacharyya, M. Centurion, K. Chen, B. Erk, A. De Fanis, R. Forbes, M. Ilchen, E. Kukk, H.V.S. Lam, X. Li, L. Ma, T. Mazza, M. Meyer, T. Mullins, J.P.F. Nunes, A. Odate, S. Pathak, D. Rivas, P. Schmidt, F. Trinter, S. Usenko, A.S. Venkatachalam, E. Wang, P.M. Weber, T. Jahnke, A. Rudenko and D. Rolles: Probing the structure of complex hydrocarbon molecules with X-ray-induced Coulomb explosion imaging. Physical Chemistry Chemical Physics 28 (29), 18047–18061 (2026).

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Brandt, V., M. Pugini, N. Kaltsoyannis, G. Garcia, I. Powis, L. Nahon and D. Stemer: Photoelectron spectroscopy and circular dichroism of an open-shell organometallic camphor complex. Structural Dynamics 13 (1), 014301 (2026).

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Carini, G., M. Pradhan, E. Gelžinytė, A. Ardenghi, S. Dixit, M. Obst, A.S. Senarath, N.S. Müller, G. Álvarez-Pérez, K. Diaz-Granados, R.A. Kowalski, R. Niemann, F.G. Kaps, J. Wetzel, R.B. Iyer, P. Mazzolini, M. Schubert, J.M. Klopf, J.T. Margraf, O. Bierwagen, M. Wolf, K. Reuter, L.M. Eng, S.C. Kehr, J.D. Caldwell, C. Carbogno, T.G. Folland, M.R. Wagner and A. Paarmann: Spectral Tuning of Hyperbolic Shear Polaritons in Monoclinic Gallium Oxide via Isotopic Substitution. Advanced Materials 38 (11), e14561 (2026).

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Choi, J., P. Tulaphon, F. Jacobi, K. Nam, J. Karol, M.B. Durukan, C. Scheurer, D. Leistenschneider and S. Fleischmann: Interlayer Expansion of Bulk MoS₂ via Top-Down Organic Pillaring Enables Tunable Li⁺ Intercalation and Controlled Solvent Co-Intercalation. Advanced Functional Materials 36 (55), e76503 (2026).

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Cosanne, N., D. Cruz, P. Ticali, H. Hajiyani, S. Chen, P. Zeller, T. Götsch, A. Klyushin, A. Knop-Gericke, M. Muhler, B. Roldan Cuenya, M. Behrens, R. Schlögl and S. Najafishirtari: Dynamic Surface Restructuring and Carbonate-Mediated Pathways in Perovskite-Catalyzed CO Oxidation Revealed by Operando Spectroscopy. ACS Catalysis 16 (13), 12062–12079 (2026).

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Cuntz, H., D.M. Haubenreißer, D.V. Rezvan, N.M. Novikovskiy, N. Melzer, M. Kircher, G. Kastirke, A. Pier, L. Kaiser, J. Kruse, N. Anders, J. Stindl, L. Sommerlad, O.D. McGinnis, M. Schmidt, N. Wong, J. Drnec, F. Trinter, L.P.H. Schmidt, M.S. Schöffler, T. Jahnke, R. Dörner and P.V. Demekhin: Site-resolved recoil-induced asymmetry of nondipole molecular-frame photoelectron angular distributions in inner-shell photoionization of CO by 20 keV photons. Physical Review A 113 (5), 053112 (2026).

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Deichmann, U. and B. Friedrich: Front Cover: Preface to the Special Collection “Are There Scientific Revolutionaries? Scientific, Historical, and Philosophical Perspectives.” Natural Sciences 6 (3), e70083 (2026).

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Deichmann, U. and B. Friedrich: Preface to the Special Collection “Are There Scientific Revolutionaries? Scientific, Historical, and Philosophical Perspectives.” Natural Sciences 6 (3), e70082 (2026).

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Deplano, G., A. Martini, E. Borfecchia, J. Timoshenko, B. Roldan Cuenya, M. Signorile and S. Bordiga: Thermochemical-dependent Cu(I) siting and mobility in Cu-CHA revealed by XAS and quantum mechanical simulations. Chemical Science, in press.

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Diaz Duque, A., V. Balos, M. Wolf, A.P. Fellows and M. Thämer: Anisotropic Water Structure at Charged Interfaces Studied by Depth-Resolved Vibrational SFG/DFG Spectroscopy. Journal of the American Chemical Society 148 (16), 16679–16689 (2026).

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Dogadov, O., J. Cervantes-Villanueva, N. Olsen, C. Trovatello, X. Zhu, G. Cerullo, A. Molina Sanchez, D. Sangalli and S. Dal Conte: Nonequilibrium dynamics of high energy transitions in monolayer WSe2. Journal of Physics: Condensed Matter, in press.

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Dogadov, O., H. Mittenzwey, M. Bertolotti, N. Olsen, T. Deckert, C. Trovatello, X. Zhu, D. Brida, G. Cerullo, A. Knorr and S.D. Conte: Dissecting intervalley coupling mechanisms in monolayer transition metal dichalcogenides. npj 2D Materials and Applications 10, 21 (2026).

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Druce, J., F.J. Sarabia, M. Lizée, P. Grosse, S. Lasagna, B. Roldan Cuenya and S. Oener: Correlating Equilibrium Excess Charge with the Kinetics of the Multi-Step Hydrogen Evolution Reaction in Alkaline Media. ACS Energy Letters 11 (7), 5023–5032 (2026).

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Duarte Correa, L.J., F. Girgsdies, K. Skorupska, T. Lunkenbein and W. Hetaba: Electron beam-induced transformation of LDH and derived materials. Micron 202, 103985 (2026).

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Ebert, F., I. Collina, N. Pfister, F. Girgsdies, E. Ortega, R. Naumann d'Alnoncourt, T. Lunkenbein, B. Roldan Cuenya, F. Hess and F. Rosowski: Unraveling the impact of support on bimetallic Pt-promotor interactions for selective propane dehydrogenation. Journal of Catalysis 117126 (2026).

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Elu, U. and J. Biegert: Frontiers of Bright CEP-Stable Broadband Infrared Sources. Laser & Photonics Reviews, in press.

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Escalera Lopez, D., R. Anastacio Amaral, R. Amaral, C. Gomez Rodellar, W. Frandsen, S. Oener and B. Roldan Cuenya: The Interplay between Interfacial Solvation and Surface Kinetics Tunes the Selectivity between Hydrogen Evolution and Zinc Electrodeposition. Journal of the American Chemical Society 148 (27), 28377–28389 (2026).

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Falling, L.J., M. Huber, J. Reich, M. Krinninger, S. Kaiser, M. Döblinger, M. Rötzer, M. Krause, A. Shavorskiy, S. Zhu, U. Heiz, H. Bluhm, F. Esch and B.A.J. Lechner: Evolution of Size-Selected Pt Cluster Catalysts on Prototypical Oxide Supports. Faraday Discussions, in press.

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Fellows, A.P.: Wasting light to reveal structural heterogeneity in biomolecular films. Bunsen-Magazin 28 (1), 19–22 (2026).

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Fellows, A.P., L. Lehman, A. Diaz Duque, M. Wolf, R.R. Netz and M. Thämer: The importance of layer-dependent molecular twisting for the structural anisotropy of interfacial water. Science Advances 12 (17), eadz5505 (2026).

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Fickl, B., W. Artner, D. Matulka, J. Rath, M. Nastran, M. Hofer, R. Blume, M. Hävecker, A. Kirnbauer, F. Fahrnberger, H. Hutter, D. Zhang, P.H. Mayrhofer, A. Knop-Gericke, B. Roldan Cuenya, R. Schlögl, C. Dipolt, D. Eder and B.C. Bayer: Realizing Scalable Chemical Vapor Deposition of Monolayer Graphene Films on Iron with Concurrent Surface Hardening by In Situ Observations. ACS Applied Materials & Interfaces 18 (5), 8567–8579 (2026).

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Folman, R. and B. Friedrich: A Dialogue on Revolutions and Revolutionaries in Science: A Perspective from Quantum Mechanics. Natural Sciences 6 (3), e70075 (2026).

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Foppa, L. and M. Scheffler: Rethinking Catalysis: Interpretable AI and Description of Real-World Conditions via Materials Genes. Faraday Discussions, in press.

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Friedrich, B.: Otto Stern - An Involuntary Convert to Quantum Physics. Natural Science 6 (2), e70063 (2026).

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Friedrich, B.: Otto Stern—An Involuntary Convert to Quantum Theory. Natural Sciences 6 (2), e70063 (2026).

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Geue, N., K. Greis, S. Omoregbee-Leichnitz, C. Kirschbaum, G. Meijer, G.von Helden, P.H. Seeberger, M. Marianski and K. Pagel: Evaluating Participation Modes in Peracetylated Glycosyl Cations. Organic Letters 28 (14), 4337–4342 (2026).

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Ghanadan, N., V. Rein, H. Gao, E. Bersenev, T. Sarrazin, M.K. Sodhi, B. Canto, I. Snigireva, N. Gauthier, A.C. Manikas, C. Galiotis, M. Jankowski, G. Renaud, A. Dimoulas, K. Reuter, O. Konovalov, H. Heenen and I.M.N. Groot: Hexagonal Boron Nitride on Liquid and Single-Crystal Copper: Operando X-Ray and Atomistic Insights into Growth and Interfacial Structure. Advanced Science, in press.

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Goldman, N., A. Samtsevych and C. Panosetti: Determination of Density Functional Tight Binding Models for Cerium-Containing Allotropes. Journal of Chemical Theory and Computation, in press.

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Gomez Rodellar, C., J. Druce, J.M. Gisbert Gonzalez, F.J. Sarabia, B. Roldan Cuenya and S. Oener: The role of interfacial excess charge in the reversibility of proton and hydroxide solvation in electrocatalysis and bipolar membranes. Proceedings of the National Academy of Sciences of the United States of America 123 (16), e2531938123 (2026).

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Gomez Rodellar, C., B. Roldan Cuenya and S. Oener: Statistical Aspects of Electrochemical Arrhenius Analysis in the Study of Overpotential-Derived Compensation Effects. ACS Catalysis 16 (14), 13677–13689 (2026).

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Greten, D., K. Jakob, K. Reuter and J. Margraf: Benchmarking local geometry optimization algorithms for computational materials discovery. The Journal of Chemical Physics 165 (6), 064106 (2026).

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Grosse, P., J.L. Gembus, F. Landwehr, A.R. Silva Olaya, D. Escalera Lopez, N. Bibinov, A.R. Gibson, S. Oener and B. Roldan Cuenya: In-Liquid Plasma Catalysis for Nitrogen Reduction. ACS Energy Letters 11 (1), 378–388 (2026).

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Gutiérrez, A., O. Alexander, P. Alonso, L. Paoloni, T. Mullins, A. Al-Haddad, T. Baumann, R. Boll, C. Bostedt, S. Dold, A. De Fanis, G. Geloni, M. Ilchen, I. Ismail, B. Lautenschlager, T. Mazza, D. Moonshiram, S. Oberli, D. Peng, R. Püttner, S. Serkez, M. Simon, F. Trinter, S. Usenko, M. Meyer, J. Marangos, J. González-Vázquez, D. Rivas and A. Picón: Photoinduced Enhancement of Chemical Shift Sensitivity to Local Vibrations. Journal of the American Chemical Society 148 (29), 31088–31098 (2026).

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Haakansson, C.T., D.J. Vesty, P.T. Rubli, P.D. Watson, E.A. Jones, J.P. Justen, A. Fielicke, J.M. Bakker and S.R. Mackenzie: Size-Selective CO₂ Activation at Rhodium Cluster Anions. Journal of the American Chemical Society 148 (27), 28682–28690 (2026).

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Han, S., H. Liu, J. Timoshenko, J.B. Jang, M. Su, C. Sun, C. Guo, Y. Huang, A. Bergmann, B. Roldan Cuenya, Y. Yu, B. Zhang, K. Leng and K.P. Loh: Sn catalyst reconstruction and microenvironment modulation for efficient amino acid electrosynthesis via C-N coupling. Nature Communications 17, 3614 (2026).

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He, T., D. Benetti, C. Tseng, B. Moss, D. Teschner, T.E. Jones, A. Kafizas, M. Grätzel, S. Piccinin and J.R. Durrant: Observation of Transition from Rate Law to Butler-Volmer Controlled Water Oxidation Kinetics on Hematite Photoanodes. Journal of the American Chemical Society 148 (5), 4833–4838 (2026).

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Hernández, S., J.L. del Río-Rodríguez, J.J. Calvente, J. Timoshenko, S. Trasobares, S. Gutiérrez-Tarriño, M. Rüscher, C. Mora-Moreno, M.C.O. Monteiro, J.B. Jang, N. Rao, J.J. Calvino Gámez, B. Roldan Cuenya, P. Oña-Burgos and J.L. Olloqui-Sariego: Enhancing the Activity and Stability for Overall Water Splitting in a Cobalt Phosphide Bifunctional Electrocatalyst by Integrating a Cobalt Nitrogen Moieties. Journal of Materials Chemistry A, in press.

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Hoffmann, D. and B. Friedrich: Max Planck (1858–1947): A Revolutionary Against His Will. Natural Sciences 6 (3), e70077 (2026).

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