Publications | Fritz Haber Institute of the Max Planck Society

Fritz Haber Institute of the Max Planck Society

Journal Article (8412)

2023

Journal Article

Hans, A., F. Trinter, P. Schmidt, S. Eckart, S. Grundmann, G. Hartmann, X. Holzapfel, C. Honisch, G. Kastirke, M. Kircher, N. Melzer, C. Ozga, C. Richter, J. Rist, M. Schöffler, D. Trabert, I. Vela-Perez, J.H. Viehmann, M. Weller, R. Dörner, U. Hergenhahn, A. Ehresmann, A. Knie, K. Gokhberg, A. Ghosh and T. Jahnke: Mechanisms of one-photon two-site double ionization after resonant inner-valence excitation in Ne clusters. Physical Review Research 5 (1), 013055 (2023).

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He, L., L. Tomaník, S. Malerz, F. Trinter, S. Trippel, M. Belina, P. Slavíček, B. Winter and J. Küpper: Specific versus Nonspecific Solvent Interactions of a Biomolecule in Water. The Journal of Physical Chemistry Letters 14 (46), 10499–10508 (2023).

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Hegen, O., J.I.S. Gomez, R. Schlögl and H. Ruland: The potential of NO⁺ and O₂^+• in switchable reagent ion Proton Transfer Reaction time-of-flight Mass Spectrometry. Mass Spectrometry Reviews 42 (5), 1688–1726 (2023).

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Henning, A., J.D. Bartl, L. Wolz, M. Christis, F. Rauh, M. Bissolo, T. Grünleitner, J. Eichhorn, P. Zeller, M. Amati, L. Gregoratti, J.J. Finley, B. Rieger, M. Stutzmann and I.D. Sharp: Spatially-Modulated Silicon Interface Energetics Via Hydrogen Plasma-Assisted Atomic Layer Deposition of Ultrathin Alumina. Advanced Materials Interfaces 10 (6), 2202166 (2023).

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Hergenhahn, U., J. Horn-Stanja, S. Nißl, H. Saitoh, M. Singer, T.S. Pedersen, C. Hugenschmidt and E.V. Stenson: Combined remoderation-drift scheme for positron injection into a magnetic trap. Physical Review Research 5 (2), 023172 (2023).

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Ho, C.J., S. Wright, B.E. Sauer and M.R. Tarbutt: Systematic errors arising from polarization imperfections in measurements of the electron's electric dipole moment. Physical Review Research 5 (4), 043233 (2023).

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Hofsäss, S., E. Padilla, S. Wright, S. Kray, R. Thomas, B.G. Sartakov, B. Ohayon, G. Meijer and S. Truppe: High-resolution isotope-shift spectroscopy of Cd I. Physical Review Research 5 (1), 013043 (2023).

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Hu, G., W. Ma, D. Hu, J. Wu, C. Zheng, K. Liu, X. Zhang, X. Ni, J. Chen, X. Zhang, Q. Dai, J.D. Caldwell, A. Paarmann, A. Alù, P. Li and C.-W. Qiu: Real-space nanoimaging of hyperbolic shear polaritons in a monoclinic crystal. Nature Nanotechnology 18 (1), 64–70 (2023).

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Huang, J., K. Kang, A. Schleife and P.Y. Huang: Electron Ptychography Simulations for Atomic-resolution Magnetic Imaging. Microscopy and Microanalysis 29 (Suppl 1), 282–283 (2023).

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Huart, L., M. Fournier, R. Dupuy, R. Vacheresse, M. Reinhardt, D. Cubaynes, D. Céolin, M.A.H. du Penhoat, J.P. Renault, J.-M. Guigner, A. Kumar, B. Lutet-Toti, J. Bozek, I. Ismail, L. Journel, P. Lablanquie, F. Penent, C. Nicolasa and J. Palaudoux: First (e,e) coincidence measurements on solvated sodium benzoate in water using a magnetic bottle time-of-flight spectrometer. Physical Chemistry Chemical Physics 25 (16), 11085–11092 (2023).

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Hund, S., O. Gómez-Cápiro, K. Dembélé, S. Berendts, T. Lunkenbein, H. Ruland, E.M. Heppke and M. Lerch: Fe₃Mo₃N: Crystal Structure, High-Temperature Behavior, and Catalytic Activity for Ammonia Decomposition. Zeitschrift für anorganische und allgemeine Chemie 649 (20), e202300152 (2023).

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Huss, T. and I.M. Dixon: Electronic Structure and Geometry of the Lowest ²LMCT State of Fe(III) Potential Fluorescent Emitters. Inorganic Chemistry 62 (10), 4284–4290 (2023).

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Ismail, I., A. Ferté, F. Penent, R. Guillemin, D. Peng, T. Marchenko, O. Travnikova, L. Inhester, R. Taïeb, A. Verma, N. Velasquez, E. Kukk, F. Trinter, D. Koulentianos, T. Mazza, T.M. Baumann, D.E. Rivas, Y. Ovcharenko, R. Boll, S. Dold, A.D. Fanis, M. Ilchen, M. Meyer, G. Goldsztejn, K. Li, G. Doumy, L. Young, G. Sansone, R. Dörner, M.N. Piancastelli, S. Carniato, J.D. Bozek, R. Püttner and M. Simon: Alternative Pathway to Double-Core-Hole States. Physical Review Letters 131 (25), 253201 (2023).

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Jaouen, T., A. Pulkkinen, M. Rumo, G. Kremer, B. Salzmann, C.W. Nicholson, M.-L. Mottas, E. Giannini, S. Tricot, P. Schieffer, B. Hildebrand and C. Monney: Carrier-Density Control of the Quantum-Confined 1T−TiSe₂ Charge Density Wave. Physical Review Letters 130 (22), 226401 (2023).

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Jerigova, M., Y. Markushyna, I.F. Teixeira, B. Badamdorj, M. Isaacs, D. Cruz, I. Lauermann, M.Á. Muñoz-Márquez, N.V. Tarakina, N. López-Salas, O. Savateev and P. Jimenéz-Calvo: Green Light Photoelectrocatalysis with Sulfur-Doped Carbon Nitride: Using Triazole-Purpald for Enhanced Benzylamine Oxidation and Oxygen Evolution Reactions. Advanced Science 10 (13), 2300099

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Jiménez, A.M.B., O. Sichevych, I. Spanos, S.G. Altendorf, A. Ormeci and I. Antonyshyn: Al-Pt compounds catalyzing the oxygen evolution reaction. Dalton Transactions 52 (5), 1433–1440 (2023).

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Jung, H., L. Sauerland, S. Stocker, K. Reuter and J. Margraf: Machine-learning driven global optimization of surface adsorbate geometries. npj Computational Materials 9, 114 (2023).

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Kastlunger, G., H. Heenen and N. Govindarajan: Combining First-Principles Kinetics and Experimental Data to Establish Guidelines for Product Selectivity in Electrochemical CO₂ Reduction. ACS Catalysis 13 (7), 5062–5072 (2023).

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Kazandjian, S., M. Kircher, G. Kastirke, J.B. Williams, M. Schöffler, M. Kunitski, R. Dörner, T. Miteva, S. Engin, F. Trinter, T. Jahnke and N. Sisourat: Interatomic Coulombic decay in small helium clusters. Physical Chemistry Chemical Physics 25 (37), 25711–25719 (2023).

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Khan, T., B. John, R. Niemann, A. Paarmann, M. Wolf and M. Thämer: Compact oblique-incidence nonlinear widefield microscopy with paired-pixel balanced imaging. Optics Express 31 (18), 28792–28804 (2023).

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Kirschbaum, C. and K. Pagel: Lipid Analysis by Mass Spectrometry coupled with Laser Light. Analysis & Sensing 3 (6), e202200103 (2023).

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Kirschbaum, C., R.S.E. Young, K. Greis, J.P. Menzel, S. Gewinner, W. Schöllkopf, G. Meijer, G.von Helden, T. Causon, V.R. Narreddula, B.L.J. Poad, S.J. Blanksby and K. Pagel: Establishing carbon-carbon double bond position and configuration in unsaturated fatty acids by gas-phase infrared spectroscopy. Chemical Science 14 (10), 2518–2527 (2023).

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Kitahata, H. and A.S. Mikhailov: Reaction-Induced Molecular Dancing and Boosted Diffusion of Enzymes. Journal of the Physical Society of Japan 92 (5), 054801 (2023).

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Knoop, F., T. Purcell, M. Scheffler and C. Carbogno: Anharmonicity in Thermal Insulators: An Analysis from First Principles. Physical Review Letters 130 (23), 236301 (2023).

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Knoop, F., M. Scheffler and C. Carbogno: Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation. Physical Review B 107 (22), 224304 (2023).

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Koehlenbeck, S.M., C.M. Mow‑Lowry, G. Bergmann, R. Kirchoff, P. Koch, G. Kühn, J. Lehmann, P. Oppermann, J. Wöhler and D.S. Wu: A study on motion reduction for suspended platforms used in gravitational wave detectors. Scientific Reports 13, 2388 (2023).

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Kollmannsberger, K.L., Poonam, C. Cesari, R. Khare, T. Kratky, M. Boniface, Tomanec Ondřej, Michalička Jan, E. Mosconi, A. Gagliardi, Günther Sebastian, W. Kaiser, T. Lunkenbein, S. Zacchini, J. Warnan and R.A. Fischer: Mechanistic Insights into ZIF-8 Encapsulation of Atom-Precise Pt(M) Carbonyl Clusters. Chemistry of Materials 35 (14), 5475–5486 (2023).

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Kordus, D., J. Jelic, M. Lopez-Luna, Divins Núria J., J. Timoshenko, S.W. Chee, C. Rettenmaier, J. Kröhnert, S. Kühl, A. Trunschke, R. Schlögl, F. Studt and B. Roldan Cuenya: Shape-Dependent CO₂ Hydrogenation to Methanol over Cu₂O Nanocubes Supported on ZnO. Journal of the American Chemical Society 145 (5), 3016–3030 (2023).

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Küstner-Wetekam, C., L. Marder, D. Bloß, C. Honisch, N. Kiefer, C. Richter, S. Rubik, R. Schaf, C. Zindel, M. Förstel, K. Gokhberg, A. Knie, U. Hergenhahn, A. Ehresmann, P. Kolorenč and A. Hans: Experimental quantification of site-specific efficiency of Interatomic Coulombic Decay after inner shell ionization. Communications Physics 6, 50 (2023).

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Lai, K.C., C.T. Campbell and J.W. Evans: Size-dependent diffusion of supported metal nanoclusters: mean-field-type treatments and beyond for faceted clusters. Nanoscale Horizons 8 (11), 1556–1567 (2023).

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Lai, K.C., D.-J. Liu and J.W. Evans: Nucleation-mediated reshaping of facetted metallic nanocrystals: Breakdown of the classical free energy picture. The Journal of Chemical Physics 158 (10), 104102 (2023).

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Lai, K.C., S. Matera, C. Scheurer and K. Reuter: A fuzzy classification framework to identify equivalent atoms in complex materials and molecules. The Journal of Chemical Physics 159 (2), 024129 (2023).

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Langer, M.F., J.T. Frank and F. Knoop: Stress and heat flux via automatic differentiation. The Journal of Chemical Physics 159 (17), 174105 (2023).

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Langer, M.F., F. Knoop, C. Carbogno, M. Scheffler and M. Rupp: Heat flux for semilocal machine-learning potentials. Physical Review B 108 (10), L100302 (2023).

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Le, H.V., P.H. Ho, A. Trunschke, R. Schomäcker and A. Thomas: Stepwise conversion of methane to methanol on Cu and Fe/zeolites prepared in solid state: the effect of zeolite type and activation temperature. Journal of Chemical Technology and Biotechnology 98 (11), 2716–2725 (2023).

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Lee, S.W., M. Lopez-Luna, N. Berdunov, W. Wan, S. Kunze, S.K. Shaikhutdinov and B. Roldan Cuenya: Unraveling surface structures of gallium promoted transition metal catalysts in CO₂ hydrogenation. Nature Communications 14, 4649 (2023).

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Lee, S.W., A. Subramanian, F.B. Zamudio, J.Q. Zhong, S.M. Kozlov, S.K. Shaikhutdinov and B. Roldan Cuenya: Interaction of Gallium with a Copper Surface: Surface Alloying and Formation of Ordered Structures. The Journal of Physical Chemistry C 127 (42), 20700–20709 (2023).

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Lee, Y., J. Timmermann, C. Panosetti, C. Scheurer and K. Reuter: Staged Training of Machine-Learning Potentials from Small to Large Surface Unit Cells: Efficient Global Structure Determination of the RuO₂(100)-c(2 × 2) Reconstruction and (410) Vicinal. The Journal of Physical Chemistry C 127 (35), 17599–17608 (2023).

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Leitenstorfer, A., A.S. Moskalenko, T. Kampfrath, J. Kono, E.C.- Camus, K. Peng, N. Qureshi, D. Turchinovich, K. Tanaka, A.G. Markelz, M. Havenith, C. Hough, H.J. Joyce, W.J. Padilla, B. Zhou, K.-Y. Kim, X.-C. Zhang, P.U. Jepsen, S. Dhillon, M. Vitiello, E. Linfield, A.G. Davies, M.C. Hoffmann, R. Lewis, M. Tonouchi, P. Klarskov, T. Seifert, Y.A. Gerasimenko, D. Mihailovic, R. Huber, J.L. Boland, O. Mitrofanov, P. Dean, B.N. Ellison, P.G. Huggard, S.P. Rea, C. Walker, D.T. Leisawitz, J.R. Gao, C. Li, Q. Chen, G. Valušis, V.P. Wallace, E. Pickwell-MacPherson, X. Shang, J. Hesler, N. Ridler, C.C. Renaud, I. Kallfass, T. Nagatsuma, J.A. Zeitler, D. Arnone, M.B. Johnston and J. Cunningham: The 2023 Terahertz Science and Technology Roadmap. Journal of Physics D: Applied Physics 56 (22), 223001 (2023).

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Leitherer, A., B.C. Yeo, C.H. Liebscher and L.M. Ghiringhelli: Automatic identification of crystal structures and interfaces via artificial-intelligence-based electron microscopy. npj Computational Materials 9, 179 (2023).

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Leroux, J., A. Kotobi, K. Hirsch, T. Lau, C. Ortiz-Mahecha, D. Maksimov, R. Meißner, B. Oostenrijk, M. Rossi, K. Schubert, M. Timm, F. Trinter, I. Unger, V. Zamudio-Bayer, L. Schwob and S. Bari: Mapping the electronic transitions of protonation sites in peptides using soft X-ray action spectroscopy. Physical Chemistry Chemical Physics 25 (37), 25603–25618 (2023).

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Lettow, M., K. Greis, E. Mucha, T.R. Lambeth, M. Yaman, V. Kontodimas, C. Manz, W. Hoffmann, G. Meijer, R.R. Julian, G.von Helden, M.R. Marianski and K. Pagel: Decoding the Fucose Migration Product during Mass-Spectrometric Analysis of Blood Group Epitopes. Angewandte Chemie International Edition 62 (24), e202302883 (2023).

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Li, Z.-Y., F. Horn, Y. Li, L.-H. Mou, W. Schöllkopf, H. Chen, S.-G. He and K.R. Asmis: Dinitrogen Activation in the Gas Phase: Spectroscopic Characterization of C–N Coupling in the V₃C⁺ + N₂ Reaction. Chemistry – A European Journal 29 (14), e202203384 (2023).

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Lin, C., F. Krecinic, H. Yoshino, A. Hammud, A. Pan, M. Wolf, M. Müller and T. Kumagai: Continuous-Wave Multiphoton-Induced Electron Transfer in Tunnel Junctions Driven by Intense Plasmonic Fields. ACS Photonics 10 (10), 3637–3646 (2023).

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Lin, Q., H. Lan, C. Ma, R.T. Stendall, K. Shankland, R.A. Musgrave, P.N. Horton, C. Baldauf, H.-J. Hofmann, C.P. Butts, M.M. Müller and A.J.A. Cobb: Crystal Structure and NMR of an α,δ-Peptide Foldamer Helix Shows Side-Chains are Well Placed for Bifunctional Catalysis: Application as a Minimalist Aldolase Mimic. Angewandte Chemie International Edition 62 (36), e202305326 (2023).

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Litman, Y., F.P. Bonafé, A. Akkoush, H. Appel and M. Rossi: First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images. The Journal of Physical Chemistry Letters 14 (30), 6850–6859 (2023).

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Liu, H., J. Timoshenko, L. Bai, Q. Li, M. Rüscher, C. Sun, B. Roldan Cuenya and J. Luo: Low-Coordination Rhodium Catalysts for an Efficient Electrochemical Nitrate Reduction to Ammonia. ACS Catalysis 13 (2), 1513–1521 (2023).

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Liu, P., A. Klyushin, P.C. Surendran, A. Fedorov, W. Xie, C. Zeng and X. Huang: Carbon Encapsulation of Supported Metallic Iridium Nanoparticles: An in Situ Transmission Electron Microscopy Study and Implications for Hydrogen Evolution Reaction. ACS Nano 17 (23), 24395–24403 (2023).

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Liu, S., F.P. Bonafe, H. Appel, A. Rubio, M. Wolf and T. Kumagai: Inelastic Light Scattering in the Vicinity of a Single-Atom Quantum Point Contact in a Plasmonic Picocavity. ACS Nano 17 (11), 10172–10180 (2023).

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Liu, S., S. Vijay, M. Xu, A. Cao, H. Prats, G. Kastlunger, H. Heenen and N. Govindarajan: Solvation of furfural at metal-water interfaces: Implications for aqueous phase hydrogenation reactions. The Journal of Chemical Physics 159 (8), 084702 (2023).

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