Publications | Fritz Haber Institute of the Max Planck Society

Fritz Haber Institute of the Max Planck Society

Journal Article (300)

2022

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

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).

MPG.PuRe

publisher-version

Journal Article

Li, H. and K. Reuter: Ab Initio Thermodynamic Stability of Carbide Catalysts under Electrochemical Conditions. ACS Catalysis 12 (16), 10506–10513 (2022).

MPG.PuRe

Journal Article

Li, M., M. Tang, H. Dai, T. He and Z. Wang: A binder-free, well-integrated metal–organic frameworks@polypyrrole nanofilm electrocatalyst for highly efficient and selective reduction of carbon dioxide. Materials Today Energy 30, 101140 (2022).

MPG.PuRe

Journal Article

Li, X., A. Rudenko, T. Mazza, A. Rörig, N. Anders, T.M. Baumann, S. Eckart, B. Erk, A.D. Fanis, K. Fehre, R. Dörner, L. Foucar, S. Grundmann, P. Grychtol, A. Hartung, M. Hofmann, M. Ilchen, C. Janke, G. Kastirke, M. Kircher, K. Kubicek, M. Kunitski, S. Meister, N. Melzer, J. Montano, V. Music, G. Nalin, Y. Ovcharenko, C. Passow, A. Pier, N. Rennhack, J. Rist, D.E. Rivas, I. Schlichting, L.P.H. Schmidt, P. Schmidt, M.S. Schöffler, J. Siebert, N. Strenger, D. Trabert, F. Trinter, I. Vela-Perez, R. Wagner, P. Walter, M. Weller, P. Ziolkowski, A. Czasch, M. Meyer, T. Jahnke, D. Rolles and R. Boll: Resonance-enhanced x-ray multiple ionization of a polyatomic molecule. Physical Review A 105 (5), 053102 (2022).

MPG.PuRe

publisher-version

Journal Article

Li, X., A. Rudenko, M.S. Schöffler, N. Anders, T.M. Baumann, S. Eckart, B. Erk, A.D. Fanis, K. Fehre, R. Dörner, L. Foucar, S. Grundmann, P. Grychtol, A. Hartung, M. Hofmann, M. Ilchen, C. Janke, G. Kastirke, M. Kircher, K. Kubicek, M. Kunitski, T. Mazza, S. Meister, N. Melzer, J. Montano, V. Music, G. Nalin, Y. Ovcharenko, C. Passow, A. Pier, N. Rennhack, J. Rist, D.E. Rivas, I. Schlichting, L.P.H. Schmidt, P. Schmidt, J. Siebert, N. Strenger, D. Trabert, F. Trinter, I. Vela-Perez, R. Wagner, P. Walter, M. Weller, P. Ziolkowski, A. Czasch, D. Rolles, M. Meyer, T. Jahnke and R. Boll: Coulomb explosion imaging of small polyatomic molecules with ultrashort x-ray pulses. Physical Review Research 4 (1), 013029 (2022).

MPG.PuRe

publisher-version

Journal Article

Li, Y., F. Müller, W. Schöllkopf, K. Asmis and J. Sauer: Gas-Phase Mechanism of O^.-/Ni²⁺-Mediated Methane Conversion to Formaldehyde. Angewandte Chemie International Edition 61 (29), e202202297 (2022).

MPG.PuRe

publisher-version

Journal Article

Li, Y., F. Müller, W. Schöllkopf, K. Asmis and J. Sauer: Gas-Phase Mechanism of O^.-/Ni²⁺-Mediated Methane Conversion to Formaldehyde. Angewandte Chemie 134 (29), e202202297 (2022).

MPG.PuRe

publisher-version

Journal Article

Li, Z., S. Li, J.-P. Castellan, R. Heid, Y. Xiao, L.-D. Zhao, Y. Chen and F. Weber: Anomalous transverse optical phonons in SnTe and PbTe. Physical Review B 105 (1), 014308 (2022).

MPG.PuRe

publisher-version

Journal Article

Li, Z., R. Zou, Y. Xu, Y. Fang, G. Luo and H. Yao: Characterization of in-situ and cooling char from ten typical Chinese coals. Combustion and Flame 238, 111884 (2022).

MPG.PuRe

Journal Article

Lin, W., M. Liang, Y. Niu, Z. Chen, M. Cherasse, J. Meng, X. Zou, Q. Zhao, H. Geng, E. Papalazarou, M. Marsi, L. Perfetti, S.E. Canton, K. Zheng and T. Pullerits: Combining two-photon photoemission and transient absorption spectroscopy to resolve hot carrier cooling in 2D perovskite single crystals: the effect of surface layer. Journal of Materials Chemistry C 10 (44), 16751–16760 (2022).

MPG.PuRe

publisher-version

Journal Article

Lin, Y., L. Yu, L. Tang, F. Song, R. Schlögl and S. Heumann: In Situ Identification and Time-Resolved Observation of the Interfacial State and Reactive Intermediates on a Cobalt Oxide Nanocatalyst for the Oxygen Evolution Reaction. ACS Catalysis 12 (9), 5345–5355 (2022).

MPG.PuRe

publisher-version

Journal Article

Lipp, J., R. Banerjee, M.F. Patwary, N. Patra, A. Dong, F. Girgsdies, S.R. Bare and J.R. Regalbuto: Extension of Rietveld Refinement for Benchtop Powder XRD Analysis of Ultrasmall Supported Nanoparticles. Chemistry of Materials 34 (18), 8091–8111 (2022).

MPG.PuRe

Journal Article

Liu, B.-H., M. Huber, M.A. van Spronsen, M. Salmeron and H. Bluhm: Ambient pressure X-ray photoelectron spectroscopy study of room-temperature oxygen adsorption on Cu(1 0 0) and Cu(1 1 1). Applied Surface Science 583, 152438 (2022).

MPG.PuRe

publisher-version

Journal Article

Liu, H., X. Lang, C. Zhu, J. Timoshenko, M. Rüscher, L. Bai, N. Guijarro, H. Yin, Y. Peng, J. Li, Z. Liu, W. Wang, B. Roldan Cuenya and J. Luo: Efficient Electrochemical Nitrate Reduction to Ammonia with Copper supported Rhodium Cluster and Single-Atom Catalysts. Angewandte Chemie International Edition 61 (23), e202202556 (2022).

MPG.PuRe

Journal Article

Liu, H., X. Lang, C. Zhu, J. Timoshenko, M. Rüscher, L. Bai, N. Guijarro, H. Yin, Y. Peng, J. Li, Z. Liu, W. Wang, B. Roldan Cuenya and J. Luo: Efficient Electrochemical Nitrate Reduction to Ammonia with Copper supported Rhodium Cluster and Single-Atom Catalysts. Angewandte Chemie 134 (23), e202202556 (2022).

MPG.PuRe

Journal Article

Liu, S., A. Hammud, I. Hamada, M. Wolf, M. Müller and T. Kumagai: Nanoscale coherent phonon spectroscopy. Science Advances 8 (42), eabq5682 (2022).

MPG.PuRe

publisher-version

Journal Article

Liu, S., M. Wolf and T. Kumagai: Nanoscale Heating of an Ultrathin Oxide Film Studied by Tip-Enhanced Raman Spectroscopy. Physical Review Letters 128 (20), 206803 (2022).

MPG.PuRe

publisher-version

Journal Article

Liu, X., W. Wang, S. Wright, M. Doppelbauer, G. Meijer, S. Truppe and J. Pérez-Ríos: The chemistry of AlF and CaF production in buffer gas sources. The Journal of Chemical Physics 157 (7), 074305 (2022).

MPG.PuRe

publisher-version

Journal Article

Liu, X., X. Wang, S. Gao, V. Chang, R. Tom, M. Yu, L.M. Ghiringhelli and N. Marom: Finding predictive models for singlet fission by machine learning. npj Computational Materials 8, 70 (2022).

MPG.PuRe

publisher-version