Publications

Fritz Haber Institute of the Max Planck Society

Journal Article (8645)

2022

Journal Article

Hegen, O., J.I.S. Gómez, C. Grünwald, A. Rettke, M. Sojka, C. Klucken, J. Pickenbrock, J. Filipp, R. Schlögl and H. Ruland: Bridging the Analytical Gap Between Gas Treatment and Reactor Plants in Carbon2Chem_®. Chemie-Ingenieur-Technik 94 (10), 1405–1412 (2022).

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Hejral, U., J. Timoshenko, D. Kordus, M. Lopez-Luna, N.J. Divins, S. Widrinna, I. Zegkinoglou, L. Pielsticker, H. Mistry, J.A. Boscoboinik, S. Kühl and B. Roldan Cuenya: Tracking the phase changes in micelle-based NiGa nanocatalysts for methanol synthesis under activation and working conditions. Journal of Catalysis 405, 183–198 (2022).

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Hermann, K.: Structure of Polyhedral Nanoparticles with Cubic Lattice: Theoretical Analysis. International Journal of Nanoscience 21 (3), 2250010 (2022).

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Hernandez-Castillo, A.O., C. Calabrese, S.M. Fritz, I. Uriarte, E. Cocinero and T.S. Zwier: Bond Length Alternation and Internal Dynamics in Model Aromatic Substituents of Lignin. ChemPhysChem 23 (6), e202100808 (2022).

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Hirzler, H., R.S. Lous, E. Trimby, J. Pérez-Ríos, A. Safavi-Naini and R. Gerritsma: Observation of Chemical Reactions between a Trapped Ion and Ultracold Feshbach Dimers. Physical Review Letters 128 (10), 103401 (2022).

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Hoesch, M., J. Seltmann, F. Trinter, S. Kühn, M. Togawa, R. Steinbrügge, S. Bernitt and J.R. Crespo López-Urrutia: Highly Charged Ions for High-Resolution Soft X-ray Grating Monochromator Optimisation. Journal of Physics: Conference Series 2380, 012086 (2022).

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Holldack, K., C. Schüßler-Langeheine, N. Pontius, T. Kachel, P. Baumgärtel, Y.W. Windsor, D. Zahn, P. Goslawski, M. Koopmans and M. Ries: Two-color synchrotron X-ray spectroscopy based on transverse resonance island buckets. Scientific Reports 12, 14876 (2022).

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Hoock, B., S. Rigamonti and C. Draxl: Advancing descriptor search in materials science: feature engineering and selection strategies. New Journal of Physics 24 (11), 113049 (2022).

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Hu, X., M.-O. Lenz and C. Baldauf: Better force fields start with better data: A data set of cation dipeptide interactions. Scientific Data 9, 327 (2022).

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Huo, H. and M. Rupp: Unified representation of molecules and crystals for machine learning. Machine Learning: Science and Technology 3 (4), 045017 (2022).

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Ilyakov, I., N. Agarwal, J.-C. Deinert, J. Liu, A. Yaroslavtsev, L. Foglia, G. Kurdi, R. Mincigrucci, E. Principi, G. Jakob, M. Kläui, T. Seifert, T. Kampfrath, S. Kovalev, R.E. Carley, A.O. Scherz and M. Gensch: Terahertz-wave decoding of femtosecond extreme-ultraviolet light pulses. Optica 9 (5), 545–550 (2022).

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Javed, H., A. Knop-Gericke and R.V. Mom: Structural Model for Transient Pt Oxidation during Fuel Cell Start-up Using Electrochemical X-ray Photoelectron Spectroscopy. ACS Applied Materials and Interfaces 14 (31), 36238–36245 (2022).

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Jiménez-Cavero, P., O. Gückstock, L. Nadvornik, I. Lucas, T. Seifert, M. Wolf, R. Rouzegar, P.W. Brouwer, S. Becker, G. Jakob, M. Kläui, C. Guo, C. Wan, X. Han, Z. Jin, H. Zhao, D. Wu, L. Morellón and T. Kampfrath: Transition of laser-induced terahertz spin currents from torque- to conduction-electron-mediated transport. Physical Review B 105 (18), 184408 (2022).

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Junker, B., M. Favaro, D.E. Starr, M. Hävecker, U. Weimar and N. Barsan: NAP-XPS as a new tool for in-situ studies of SMOX gas sensors. Journal of Physics D 55 (6), 064002 (2022).

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Kang, S., C. Im, I. Spanos, K. Ham, A. Lim, T. Jacob, R. Schlögl and J. Lee: Durable Nickel-Iron (Oxy)hydroxide Oxygen Evolution Electrocatalysts through Surface Functionalization with Tetraphenylporphyrin. Angewandte Chemie International Edition 61 (51), e202214541 (2022).

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Kang, S., C. Im, I. Spanos, K. Ham, A. Lim, T. Jacob, R. Schlögl and J. Lee: Durable Nickel-Iron (Oxy)hydroxide Oxygen Evolution Electrocatalysts through Surface Functionalization with Tetraphenylporphyrin. Angewandte Chemie 134 (51), e202214541 (2022).

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Karra, M., M.T. Cretu, B. Friedrich, S. Truppe, G. Meijer and J. Pérez-Ríos: Dynamics of translational and rotational thermalization of AlF molecules via collisions with cryogenic helium. Physical Review A 105 (2), 022808 (2022).

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Karslıoğlu, O., L. Trotochaud, F. Salmassi, E.M. Gullikson, A. Shavorskiy, S. Nemšák and H. Bluhm: Prospects for the expansion of standing wave ambient pressure photoemission spectroscopy to reactions at elevated temperatures. Journal of Vacuum Science and Technology A 40 (1), 013207 (2022).

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Kastirke, G., F. Ota, D.V. Rezvan, M.S. Schöffler, M. Weller, J. Rist, R. Boll, N. Anders, T.M. Baumann, S. Eckart, B. Erk, A.D. Fanis, K. Fehre, A. Gatton, S. Grundmann, P. Grychtol, A. Hartung, M. Hofmann, M. Ilchen, C. Janke, M. Kircher, M. Kunitski, X. Li, T. Mazza, N. Melzer, J. Montano, V. Music, G. Nalin, Y. Ovcharenko, A. Pier, N. Rennhack, D.E. Rivas, R. Dörner, D. Rolles, A. Rudenko, P. Schmidt, J. Siebert, N. Strenger, D. Trabert, I. Vela-Perez, R. Wagner, T. Weber, J.B. Williams, P. Ziolkowski, L.P.H. Schmidt, A. Czasch, Y. Tamura, N. Hara, K. Yamazaki, K. Hatada, F. Trinter, M. Meyer, K. Ueda, P.V. Demekhin and T. Jahnke: Investigating charge-up and fragmentation dynamics of oxygen molecules after interaction with strong X-ray free-electron laser pulses. Physical Chemistry Chemical Physics 24 (44), 27121–27127 (2022).

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Kathan, M., S. Crespi, N.O. Thiel, D.L. Stares, D. Morsa, J. de Boer, G. Pacella, T. van den Enk, P. Kobauri, G. Portale, C.A. Schalley and B.L. Feringa: A light-fuelled nanoratchet shifts a coupled chemical equilibrium. Nature Nanotechnology 17 (2), 159–165 (2022).

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Keller, E., T. Tsatsoulis, K. Reuter and J. Margraf: Regularized second-order correlation methods for extended systems. The Journal of Chemical Physics 156 (2), 024106 (2022).

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Kelly, S.R., H. Heenen, N. Govindarajan, K. Chan and J.K. Nørskov: OH Binding Energy as a Universal Descriptor of the Potential of Zero Charge on Transition Metal Surfaces br. The Journal of Physical Chemistry C 126 (12), 5521–5528 (2022).

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Kenmoe, S., D.H. Douma, A.T. Raji, B. M’Passi-Mabiala, T. Götsch, F. Girgsdies, A. Knop-Gericke, R. Schlögl and E. Spohr: X-ray Absorption Near-Edge Structure (XANES) at the O K-Edge of Bulk Co₃O₄: Experimental and Theoretical Studies. Nanomaterials 12 (6), 921 (2022).

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Khanna, V., R. Singh, P. Claes, M.T. Nguyen, A. Fielicke, E. Janssens, P. Lievens and J.E. McGrady: Evolution of Vibrational Spectra in the Manganese-Silicon Clusters Mn₂Si_n, n = 10, 12, and 13, and Cationic [Mn₂Si₁₃]⁺. The Journal of Physical Chemistry A 126 (10), 1617–1626 (2022).

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Khare, R., R. Weindl, A. Jentys, K. Reuter, H. Shi and J.A. Lercher: Di- and Tetrameric Molybdenum Sulfide Clusters Activate and Stabilize Dihydrogen as Hydrides. JACS Au 2 (3), 613–622 (2022).

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Khuu, T., S.J. Stropoli, K. Greis, N. Yang and M.A. Johnson: Microhydration of the metastable N-Protomer of 4-Aminobenzoic acid by condensation at 80 K: H/D exchange without conversion to the more stable O-protomer. The Journal of Chemical Physics 157 (13), 131102 (2022).

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Kim, J.Y., S. Chae, W. Jang, Q.A. Besford, J.Y. Oh and T.I. Lee: Antioxidant Triggered Metallic 1T’ Phase Transformations of Chemically Exfoliated Tungsten Disulfide (WS₂) Nanosheets. Small 18 (12), 2107557 (2022).

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Kim, L.Y., S. Park, C.Y. Lee, W. Schöllkopf and B.S. Zhao: Enhanced elastic scattering of He₂ and He₃ from solids by multiple-edge diffraction. Physical Chemistry Chemical Physics 24 (36), 21593–21600 (2022).

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Kircher, M., F. Trinter, S. Grundmann, G. Kastirke, M. Weller, I. Vela-Perez, A. Khan, C. Janke, M. Waitz, S. Zeller, T. Mletzko, D. Kirchner, V. Honkimäki, S. Houamer, O. Chuluunbaatar, Y.V. Popov, I.P. Volobuev, M.S. Schöffler, L.P.H. Schmidt, T. Jahnke and R. Dörner: Ion and Electron Momentum Distributions from Single and Double Ionization of Helium Induced by Compton Scattering. Physical Review Letters 128 (5), 053001 (2022).

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Kirschbaum, C., K. Greis, S. Gewinner, W. Schöllkopf, G. Meijer, G.von Helden and K. Pagel: Cryogenic infrared spectroscopy provides mechanistic insight into the fragmentation of phospholipid silver adducts. Analytical and Bioanalytical Chemistry 414 (18), 5275–5285 (2022).

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Klingenhof, M., P. Hauke, M. Kroschel, X. Wang, T. Merzdorf, C. Binninger, T.N. Thanh, B. Paul, D. Teschner, R. Schlögl and P. Strasser: Anion-Tuned Layered Double Hydroxide Anodes for Anion Exchange Membrane Water Electrolyzers: From Catalyst Screening to Single-Cell Performance. ACS Energy Letters 7 (10), 3415–3422 (2022).

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Kohlmann, M., C. Denker, N. Paßler, J. Kredl, M. Wolf, M. Münzenberg and A. Paarmann: Second harmonic generation from grating-coupled hybrid plasmon–phonon polaritons. Applied Physics Letters 121 (19), 191105 (2022).

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Kölker, A., M. Wolf and M. Koch: Ultra-shallow dopant profiles as in-situ electrodes in scanning probe microscopy. Scientific Reports 12, 3783 (2022).

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Köwitsch, N., S. Barth, K. Ploner, R. Blume, D. Teschner, S. Penner and M. Armbrüster: Properties of Bulk In-Pt Intermetallic Compounds in Methanol Steam Reforming. ChemPhysChem 23 (8), e202200074 (2022).

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Kratzer, P., L. Rettig, I.Y. Sklyadneva, E.V. Chulkov and U. Bovensiepen: Relaxation of photoexcited hot carriers beyond multitemperature models: General theory description verified by experiments on Pb/Si(111). Physical Review Research 4 (3), 033218 (2022).

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Kraus, P., E. Wolf, C. Prinz, G. Bellini, A. Trunschke and R. Schlögl: Towards automation of operando experiments: A case study in contactless conductivity measurements. Digital Discovery 1 (3), 241–254 (2022).

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Kremer, G., J. Maklar, L. Nicolaï, C.W. Nicholson, C. Yue, C. Silva, P. Werner, J.H. Dil, J. Krempaský, G. Springholz, R. Ernstorfer, J. Minár, L. Rettig and C. Monney: Field-induced ultrafast modulation of Rashba coupling at room temperature in ferroelectric α-GeTe(111). Nature Communications 13, 6396 (2022).

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Kube, P., J. Dong, N. Sánchez Bastardo, H. Ruland, R. Schlögl, J. Margraf, K. Reuter and A. Trunschke: Green synthesis of propylene oxide directly from propane. Nature Communications 13, 7504 (2022).

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Kühbach, M.T., A.J. London, J. Wang, D.K. Schreiber, F. Mendez Martin, I. Ghamarian, H. Bilal and A.V. Ceguerra: Community-Driven Methods for Open and Reproducible Software Tools for Analyzing Datasets from Atom Probe Microscopy. Microscopy and Microanalysis 28 (4), 1038–1053 (2022).

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Kühn, S., C. Cheung, N.S. Oreshkina, R. Steinbrügge, M. Togawa, S. Bernitt, L. Berger, J. Buck, M. Hoesch, J. Seltmann, F. Trinter, C.H. Keitel, M.G. Kozlov, S.G. Porsev, M.F. Gu, F.S. Porter, T. Pfeifer, M.A. Leutenegger, Z. Harman, M.S. Safronova, J.R.C. López-Urrutia and C. Shah: New Measurement Resolves Key Astrophysical Fe XVII Oscillator Strength Problem. Physical Review Letters 129 (24), 245001 (2022).

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Kulik, H.J., T. Hammerschmidt, J. Schmidt, S. Botti, M.A.L. Marques, M. Boley, M. Scheffler, M. Todorović, P. Rinke, C. Oses, A. Smolyanyuk, S. Curtarolo, A. Tkatchenko, A.P. Bartók, S. Manzhos, M. Ihara, T. Carrington, J. Behler, O. Isayev, M. Veit, A. Grisafi, J. Nigam, M. Ceriotti, K.T. Schütt, J. Westermayr, M. Gastegger, R.J. Maurer, B. Kalita, K. Burke, R. Nagai, R. Akashi, O. Sugino, J. Hermann, F. Noé, S. Pilati, C. Draxl, M. Kuban, S. Rigamonti, M. Scheidgen, M. Esters, D. Hicks, C. Toher, P.V. Balachandran, I. Tamblyn, S. Whitelam, C. Bellinger and L.M. Ghiringhelli: Roadmap on Machine learning in electronic structure. Electronic Structure 4 (2), 023004 (2022).

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Langer, M.F., A. Goeßmann and M. Rupp: Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning. npj Computational Materials 8, 41 (2022).

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Lee, C., M. Pohl, I.A. Ramphal, W. Yang, B. Winter and B. Abel: Evaporation and Molecular Beam Scattering from a Flat Liquid Jet. The Journal of Physical Chemistry A 126 (21), 3373–3383 (2022).

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Lee, J.H., J. Bischoff, A.O. Hernandez-Castillo, B.G. Sartakov, G. Meijer and S. Eibenberger Arias: Quantitative study of enantiomer-specific state transfer. Physical Review Letters 128 (17), 173001 (2022).

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Lee, S.-E., Y.W. Windsor, A. Fedorov, K. Kliemt, C. Krellner, C. Schüßler-Langeheine, N. Pontius, M. Wolf, U. Atxitia, D.V. Vyalikh and L. Rettig: Robust Magnetic Order Upon Ultrafast Excitation of an Antiferromagnet. Advanced Materials Interfaces 9 (36), 2201340 (2022).

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Lee, Y., C. Scheurer and K. Reuter: Epitaxial Core-Shell Oxide Nanoparticles: First-Principles Evidence for Increased Activity and Stability of Rutile Catalysts for Acidic Oxygen Evolution. ChemSusChem 15 (10), e202200015 (2022).

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Levin, N., J. Margraf, J. Lengyel, K. Reuter, M. Tschurl and U. Heiz: CO₂-Activation by size-selected tantalum cluster cations (Ta_1–16⁺): thermalization governing reaction selectivity. Physical Chemistry Chemical Physics 24 (4), 2623–2629 (2022).

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Li, A., P. Nan, Y. Wang, Z. Gao, S. Zhang, Z.-K. Han, X. Zhao, B. Ge, C. Fu and T. Zhu: Chemical stability and degradation mechanism of Mg₃Sb_2-xBi_x thermoelectrics towards room-temperature applications. Acta Materialia 239, 118301 (2022).

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Li, C., W. Ju, S. Vijay, J. Timoshenko, K. Mou, D.A. Cullen, J. Yang, X. Wang, P. Pachfule, S. Brückner, H. Jeon, F. Haase, S.-C. Tsang, C. Rettenmaier, K. Chan, B. Roldan Cuenya, A. Thomas and P. Strasser: Covalent Organic Framework (COF) derived Ni-N-C Catalysts for Electrochemical CO₂ Reduction: Unraveling Fundamental Kinetic and Structural Parameters of the Active Sites. Angewandte Chemie International Edition 61 (15), e202114707 (2022).

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Li, C., W. Ju, S. Vijay, J. Timoshenko, K. Mou, D.A. Cullen, J. Yang, X. Wang, P. Pachfule, S. Brückner, H. Jeon, F. Haase, S.-C. Tsang, C. Rettenmaier, K. Chan, B. Roldan Cuenya, A. Thomas and P. Strasser: Covalent Organic Framework (COF) derived Ni-N-C Catalysts for Electrochemical CO₂ Reduction: Unraveling Fundamental Kinetic and Structural Parameters of the Active Sites. Angewandte Chemie 134 (15), e202114707 (2022).

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