Fritz Haber Institute of the Max Planck Society

Publications by the Fritz Haber Institute (2001-)

Journal Article (9035)

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.

MPG.PuRe

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

Journal Article

Ammann, M., C. Pfrang, K.R. Wilson and H. Bluhm: Opportunities for Environmental and Atmospheric Science at Large Scale Facilities. Photon science 1 (4), 215–216 (2026).

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

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.

MPG.PuRe

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

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.

MPG.PuRe

Journal Article

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

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

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

MPG.PuRe

Journal Article

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

MPG.PuRe

publisher-version

Journal Article

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

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

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.

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

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

MPG.PuRe

Journal Article

Hou, J., Y. Wen, L. Jacobse, A. Bergmann and B. Roldan Cuenya: Role of Electrolyte Concentration in Bicarbonate Electroreduction. ACS Energy Letters, in press.

MPG.PuRe

Journal Article

Huber, S.P., M. Minotakis, M. Bercx, T. Reents, K. Eimre, N. Paulish, N. Hörmann, M. Uhrin, N. Marzari and G. Pizzi: MC3D: the Materials Cloud computational database of experimentally known stoichiometric inorganics. Digital Discovery 5 (3), 1114–1131 (2026).

MPG.PuRe

Journal Article

Hursán, D., J. Timoshenko, A. Martini, H.S. Jeon, E. Ortega, M. Rüscher, A. Bergmann, A. Yoon, U. Hejral, A. Herzog, C. Rettenmaier, F. Haase, P. Grosse and B. Roldan Cuenya: CO₂ Reduction on Copper-Nitrogen-Doped Carbon Catalysts Tuned by Pulsed Potential Electrolysis: Effect of Pulse Potential. Advanced Functional Materials 36 (21), e10827 (2026).

MPG.PuRe

publisher-version

Journal Article

Huss, T., F. Civaia, S.S. Köcher, K. Reuter, J. Granwehr and C. Scheurer: Simulating quadrupolar NMR dynamics in solid electrolyte Li₁₀GeP₂S₁₂. The Journal of Chemical Physics 164 (8), 084116 (2026).

MPG.PuRe

Journal Article

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

MPG.PuRe

publisher-version

Journal Article

Jia, B., M.-Y. Zhang, Z. Guan, H. Gong and X. Ren: All-electron quasiparticle self-consistent GW for molecules and periodic systems within the numerical atomic orbital framework. The Journal of Chemical Physics 164 (19), 194115 (2026).

MPG.PuRe

Journal Article

Jin, L., F.P. Bereck, R.-A. Eichel, J. Granwehr and C. Scheurer: Aging State Classification of Lithium-Ion Batteries in a Low-Dimensional Latent Space. Batteries 12 (4), 127 (2026).

MPG.PuRe

Journal Article

Kang, K., D.G. Cahill and A. Schleife: Temperature-dependent optical and magneto-optical spectra of ferromagnetic bcc Fe. Physical Review B 113, 6336–6345 (2026).

MPG.PuRe

Journal Article

Kochs, J.F., A.J. Römer, M. Schatz, M. Streun, S. Jovanovic, R.-A. Eichel, S.S. Köcher and J. Granwehr: Optimally controlled nuclear magnetic resonance (NMR) in electrochemistry: Larmor versus nutation frequency selective spin excitation for locally selective NMR experiments. Magnetic Resonance 7 (2), 113–123 (2026).

MPG.PuRe