Publications

Fritz Haber Institute of the Max Planck Society

Journal Article (231)

2020

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Müller, F., J.B. Stückrath, F.A. Bischoff, L. Gagliardi, J. Sauer, S. Debnath, M. Jorewitz and K.R. Asmis: Valence and Structure Isomerism of Al₂FeO₄⁺: Synergy of Spectroscopy and Quantum Chemistry. Journal of the American Chemical Society 142 (42), 18050–18059 (2020).

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Müller, M., N. Martin Sabanés, T. Kampfrath and M. Wolf: Phase-Resolved Detection of Ultrabroadband THz Pulses inside a Scanning Tunneling Microscope Junction. ACS Photonics 7 (8), 2046–2055 (2020).

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Nahalka, I., G. Zwaschka, R.K. Campen, A. Marchioro and S. Roke: Mapping Electrochemical Heterogeneity at Gold Surfaces: A Second Harmonic Imaging Study. The Journal of Physical Chemistry C 124 (37), 20021–20034 (2020).

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Nalin, G., S. Grundmann, G. Kastirke, K. Fehre, D. Trabert, J. Rist, M. Weller, M. Waitz, J. Siebert, I. Vela-Perez, A. Khan, N. Anders, M. Kircher, R. Tomar, M. Hofman, F. Trinter, C. Küstner-Wetekam, L. Marder, J. Viehmann, H. Fukuzawa, K. Ueda, J.B. Willams, T. Jahnke, R. Dörner and M.S. Schöffler: Study of chiral asymmetries in the inner-shell photoionization of partially oriented trifluoro-methyloxirane. Journal of Physics: Conference Series 1412 (15), 152097 (2020).

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Navarro, J.J., S. Tosoni, J.P. Bruce, L. Chaves, M. Heyde, G. Pacchioni and B. Roldan Cuenya: The Structure of a Silica Thin Film on Oxidized Cu(111): Conservation of Honeycomb Lattice and Role of the Interlayer. The Journal of Physical Chemistry C 124 (38), 20942–20949 (2020).

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Niedermaier, M., T. Schwab, P. Kube, G.A. Zickler, A. Trunschke and O. Diwald: Catalytic activity, water formation, and sintering: Methane activation over Co- and Fe-doped MgO nanocrystals. The Journal of Chemical Physics 152 (7), 074713 (2020).

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Nielsen, M.R., A.B. Moss, A.S. Bjørnlund, X. Liu, A. Knop-Gericke, A. Klyushin, J.-D. Grunwaldt, T.L. Sheppard, D.E. Doronkin, A. Zimina, T.E.L. Smitshuysen, C.D. Damsgaard, J.B. Wagner and T.W. Hansen: Reduction and carburization of iron oxides for Fischer-Tropsch synthesis. Journal of Energy Chemistry 51, 48–61 (2020).

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Niozu, A., Y. Kumagai, T. Nishiyama, H. Fukuzawa, K. Motomura, M. Bucher, K. Asa, Y. Sato, Y. Ito, T. Takanashi, D. You, T. Ono, Y. Li, E. Kukk, C. Miron, L. Neagu, C. Callegari, M. Di Fraia, G. Rossi, D.E. Galli, T. Pincelli, A. Colombo, S. Owada, K. Tono, T. Kameshima, Y. Joti, T. Katayama, T. Togashi, M. Yabashi, K. Matsuda, K. Nagaya, C. Bostedt and K. Ueda: Characterizing crystalline defects in single nanoparticles from angular correlations of single-shot diffracted X-rays. IUCrJ 7 (2), 276–286 (2020).

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Nißl, S., E.V. Stenson, U. Hergenhahn, J. Horn-Stanja, T.S. Pedersen, H. Saitoh, C. Hugenschmidt, M. Singer, M.R. Stoneking and J.R. Danielson: Positron orbit effects during injection and confinement in a magnetic dipole trap. Physics of Plasmas 27 (5), 052107 (2020).

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Niu, Y., X. Huang, Y. Wang, M. Xu, J. Chen, S. Xu, M.G. Willinger, W. Zhang, M. Wei and B. Zhang: Manipulating interstitial carbon atoms in the nickel octahedral site for highly efficient hydrogenation of alkyne. Nature Communications 11, 3324 (2020).

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Nong, H.N., L. Falling, A. Bergmann, M. Klingenhof, H.P. Tran, C. Spöri, R. Mom, J. Timoshenko, G. Zichittella, A. Knop-Gericke, S. Piccinin, J. Pérez-Ramírez, B. Roldan Cuenya, R. Schlögl, P. Strasser, D. Teschner and T. Jones: Key role of chemistry versus bias in electrocatalytic oxygen evolution. Nature 587 (7834), 408–413 (2020).

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Nong, H.N., H.P. Tran, C. Spöri, M. Klingenhof, L. Frevel, T. Jones, T. Cottre, B. Kaiser, W. Jaegermann, R. Schlögl, D. Teschner and P. Strasser: The Role of Surface Hydroxylation, Lattice Vacancies and Bond Covalency in the Electrochemical Oxidation of Water (OER) on Ni-Depleted Iridium Oxide Catalysts. Zeitschrift für Physikalische Chemie 234 (5), 787–812 (2020).

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Olaya, V., J. Pérez-Ríos and F. Herrera: C₆ coefficients for interacting Rydberg atoms and alkali-metal dimers. Physical Review A 101 (3), 032705 (2020).

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Oliveira, M.J.T., N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de Gironcoli, A.M. Elena, A. Garcia, V.M. Garcia-Suarez, L. Genovese, W.P. Huhn, G. Huhs, S. Kokott, E. Kucukbenli, A.H. Larsen, A. Lazzaro, I.V. Lebedeva, Y. Li, D. Lopez-Duran, P. Lopez-Tarifa, M. Lüders, M.A.L. Marques, J. Minar, S. Mohr, A.A. Mostofi, A. O'Cais, M.C. Payne, T. Ruh, D.G.A. Smith, J.M. Soler, D.A. Strubbe, N. Tancogne-Dejean, D. Tildesley, M. Torrent and V.W.-zhe Yu: The CECAM electronic structure library and the modular software development paradigm. The Journal of Chemical Physics 153 (2), 024117 (2020).

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Omojola, T., I.P. Silverwood and A.J. O'Malley: Molecular behaviour of methanol and dimethyl ether in H-ZSM-5 catalysts as a function of Si/Al ratio: A quasielastic neutron scattering study. Catalysis Science & Technology 10 (13), 4305–4320 (2020).

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Omojola, T. and A.C. van Veen: Competitive adsorption of oxygenates and aromatics during the initial steps of the formation of primary olefins over ZSM-5 catalysts. Catalysis Communications 140, 106010 (2020).

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Palato, S., H. Seiler, H. Baker, C. Sonnichsen, P. Brosseau and P. Kambhampati: Investigating the electronic structure of confined multiexcitons with nonlinear spectroscopies. The Journal of Chemical Physics 152 (10), 104710 (2020).

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Panosetti, C., A. Engelmann, L. Nemec, K. Reuter and J.T. Margraf: Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression. Journal of Chemical Theory and Computation 16 (4), 2181–2191 (2020).

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Papakonstantinou, G., G. Algara-Siller, D. Teschner, T. Vidaković-Koch, R. Schlögl and K. Sundmacher: Degradation study of a proton exchange membrane water electrolyzer under dynamic operation conditions. Applied Energy 280, 115911 (2020).

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Pappas, C.G., P.K. Mandal, B. Liu, B. Kauffmann, X. Miao, D. Komáromy, W. Hoffmann, C. Manz, R. Chang, K. Liu, K. Pagel, I. Huc and S. Otto: Emergence of low-symmetry foldamers from single monomers. Nature Chemistry 12, 1180–1186 (2020).

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Park, H., B. Uluca-Yazgi, S. Heumann, R. Schlögl, J. Granwehr, H. Heise and P.P.M. Schleker: Heteronuclear cross-relaxation effect modulated by the dynamics of N-functional groups in the solid state under ¹⁵N DP-MAS DNP. Journal of Magnetic Resonance 312, 106688 (2020).

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Paßler, N., A. Heßler, M. Wuttig, T. Taubner and A. Paarmann: Surface Polariton-Like s-Polarized Waveguide Modes in Switchable Dielectric Thin-Films on Polar Crystals. Advanced Optical Materials 8 (5), 1901056 (2020).

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Paßler, N., M. Jeannin and A. Paarmann: Layer-resolved absorption of light in arbitrarily anisotropic heterostructures. Physical Review B 101 (16), 165425 (2020).

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Penner, S., T. Götsch and Klötze Bernhard : Increasing Complexity Approach to the Fundamental Surface and Interface Chemistry on SOFC Anode Materials. Accounts of Chemical Research 53 (9), 1811–1821 (2020).

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Perry-Sassmannshausen, A., T. Buhr, A.J. Borovik, M. Martins, S. Reinwardt, S. Ricz, S.O. Stock, F. Trinter, A. Müller, S. Fritzsche and S. Schippers: Multiple Photodetachment of Carbon Anions via Single and Double Core-Hole Creation. Physical Review Letters 124 (8), 083203 (2020).

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Pier, A., K. Fehre, S. Grundmann, I. Vela-Perez, N. Strenger, M. Kircher, D. Tsitsonis, J.B. Williams, A. Senftleben, T. Baumert, M.S. Schöffler, P.V. Demekhin, F. Trinter, T. Jahnke and R. Dörner: Chiral photoelectron angular distributions from ionization of achiral atomic and molecular species. Physical Review Research 2 (3), 033209 (2020).

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Plodinec, M., H. Nerl, R. Farra, M.G. Willinger, E. Stotz, R. Schlögl and T. Lunkenbein: Versatile Homebuilt Gas Feed and Analysis System for Operando TEM of Catalysts at Work. Microscopy and Microanalysis 26 (2), 220–228 (2020).

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Plodinec, M., H. Nerl, F. Girgsdies, R. Schlögl and T. Lunkenbein: Insights into Chemical Dynamics and Their Impact on the Reactivity of Pt Nanoparticles during CO Oxidation by Operando TEM. ACS Catalysis 10 (5), 3183–3193 (2020).

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Ploner, K., M. Watschinger, P.D. Kheyrollahi Nezhad, T. Götsch, L. Schlicker, E.-M. Köck, A. Gurlo, A. Gili, A. Doran, L. Zhang, N. Köwitsch, M. Armbrüster, S. Vanicek, W. Wallisch, C. Thurner, B. Klötzer and S. Penner: Mechanistic insights into the catalytic methanol steam reforming performance of Cu/ZrO₂ catalysts by in situ and operando studies. Journal of Catalysis 391, 497–512 (2020).

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Porer, M., L. Rettig, E.M. Bothschafter, V. Esposito, R.B. Versteeg, P.H.M.van Loosdrecht, M. Savoini, J. Rittmann, M. Kubli, G. Lantz, O.J. Schumann, A.A. Nugroho, M. Braden, G. Ingold, S.L. Johnson, P. Beaud and U. Staub: Correlations between electronic order and structural distortions and their ultrafast dynamics in the single-layer manganite Pr_0.5Ca_1.5MnO₄. Physical Review B 101 (7), 075119 (2020).

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Puppin, M., S. Polishchuk, N. Colonna, A. Crepaldi, D.N. Dirin, O. Nazarenko, R. De Gennaro, G. Gatti, S. Roth, T. Barillot, L. Poletto, R.P. Xian, L. Rettig, M. Wolf, R. Ernstorfer, M.V. Kovalenko, N. Marzari, M. Grioni and M. Chergui: Evidence of Large Polarons in Photoemission Band Mapping of the Perovskite Semiconductor CsPbBr₃. Physical Review Letters 124 (20), 206402 (2020).

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Puring, K.J., O. Evers, M. Prokein, D. Siegmund, F. Scholten, N. Mölders, M. Renner, B. Roldan Cuenya, M. Petermann, E. Weidner and U.-P. Apfel: Assessing the Influence of Supercritical Carbon Dioxide on the Electrochemical Reduction to Formic Acid Using Carbon-Supported Copper Catalysts. ACS Catalysis 10 (21), 12783–12789 (2020).

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Qi, Y., Y. Yan, H. Sun, X. Wang, J. Cao, R. Ernstorfer and Z. Sun: Dynamical suppression of Coulomb interaction and sub-fs jitter correction in electron pulse compression. New Journal of Physics 22 (9), 093004 (2020).

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Raschpichler, C., C. Goroncy, B. Langer, E. Antonsson, B. Wassermann, C. Graf, P. Klack, T. Lischke and E. Rühl: Surface Properties and Porosity of Silica Particles Studied by Wide-Angle Soft X-ray Scattering. The Journal of Physical Chemistry C 124 (30), 16663–16674 (2020).

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Rettenmaier, C., R. Aran Ais, J. Timoshenko, R. Rizo, H. Jeon, S. Kühl, S.W. Chee, A. Bergmann and B. Roldan Cuenya: Enhanced Formic Acid Oxidation over SnO₂-decorated Pd Nanocubes. ACS Catalysis 10 (24), 14540–14551 (2020).

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Ruiz Esquius, J., G. Algara-Siller, I. Spanos, S.J. Freakley, R. Schlögl and G.J. Hutchings: Preparation of Solid Solution and Layered IrO _x-Ni(OH)₂ Oxygen Evolution Catalysts: Toward Optimizing Iridium Efficiency for OER. ACS Catalysis 10 (24), 14640–14648 (2020).

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Ruland, H., H. Song, D. Laudenschleger, S. Stürmer, S. Schmidt, J. He, K. Kähler, M. Müller and R. Schlögl: CO₂ Hydrogenation with Cu/ZnO/Al₂O₃: A Benchmark Study. ChemCatChem 12 (12), 3216–3222 (2020).

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Saak, C.-M., C. Richter, I. Unger, M. Mucke, C. Nicolas, U. Hergenhahn, C. Caleman, M. Huttula, M. Patanen and O. Björneholm: Proton dynamics in molecular solvent clusters as an indicator for hydrogen bond network strength in confined geometries. Physical Chemistry Chemical Physics 22 (6), 3264–3272 (2020).

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Sachse, R., M. Pflüger, J. Velasco Vélez, M. Sahre, J. Radnik, M. Bernicke, D. Bernsmeier, V.-D. Hodoroaba, M. Krumrey, P. Strasser, R. Kraehnert and A. Hertwig: Assessing Optical and Electrical Properties of Highly Active IrO_x Catalysts for the Electrochemical Oxygen Evolution Reaction via Spectroscopic Ellipsometry. ACS Catalysis 10 (23), 14210–14223 (2020).

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Salazar Gomez, J.I., C. Klucken, M. Sojka, G.von der Waydbrink, R. Schlögl and H. Ruland: The HüGaProp-Container: Analytical Infrastructure for the Carbon2Chem® Challenge. Chemie-Ingenieur-Technik 92 (10), 1514–1524 (2020).

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Sánchez-Bastardo, N., R. Schlögl and H. Ruland: Methane Pyrolysis for CO₂-Free H₂ Production: A Green Process to Overcome Renewable Energies Unsteadiness. Chemie-Ingenieur-Technik 92 (10), 1596–1609 (2020).

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Sandoval Diaz, L., M. Plodinec, D. Ivanov, S. Poitel, A. Hammud, H. Nerl, R. Schlögl and T. Lunkenbein: Visualizing the importance of oxide-metal phase transitions in the production of synthesis gas over Ni catalysts. Journal of Energy Chemistry 50, 178–186 (2020).

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Schneider, W.-D., F. Aumayr and U. Diebold: Highlights of the Science and Life of Peter Varga (1946-2018). e-Journal of Surface Science and Nanotechnology 18, 8–11 (2020).

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Schottelius, A., F. Mambretti, A. Kalinin, B. Beyersdorff, A. Rothkirch, C. Goy, J. Müller, N. Petridis, M. Ritzer, F. Trinter, J.M. Fernández, T.A. Ezquerra, D.E. Galli and R.E. Grisenti: Crystal growth rates in supercooled atomic liquid mixtures. Nature Materials 19 (5), 512–516 (2020).

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Schweinar, K., S. Beeg, C. Hartwig, C.R. Rajamathi, O. Kasian, S. Piccinin, M. Prieto, L.C. Tanase, D.M. Gottlob, T. Schmidt, D. Raabe, R. Schlögl, B. Gault, T. Jones and M.T. Greiner: Formation of a 2D Meta-stable Oxide by Differential Oxidation of AgCu Alloys. ACS Applied Materials and Interfaces 12 (20), 23595–23605 (2020).

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Silvestri, F., M. Prieto, A. Babuji, L.C. Tanase, L.de S. Caldas, O. Solomeshch, T. Schmidt, C. Ocal and E. Barrena: Impact of Nanomorphology on Surface Doping of Organic Semiconductors: The Pentacene-C₆₀F₄₈ Interface. ACS Applied Materials and Interfaces 12 (22), 25444–25452 (2020).

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Stocker, S., G. Csányi, K. Reuter and J.T. Margaf: Machine learning in chemical reaction space. Nature Communications 11, 5505 (2020).

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Stuke, A., C. Kunkel, D. Golze, M. Todorović, J.T. Margraf, K. Reuter, P. Rinke and H. Oberhofer: Atomic structures and orbital energies of 61,489 crystal-forming organic molecules. Scientific Data 7 (1), 58 (2020).

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Sutton, C.A., M. Boley, L.M. Ghiringhelli, M. Rupp, J. Vreeken and M. Scheffler: Identifying domains of applicability of machine learning models for materials science. Nature Communications 11, 4428 (2020).

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Tarasov, A., A. Klyushin, M. Friedrich, F. Girgsdies, R. Schlögl and E. Frei: Oxygen diffusion in Cu-based catalysts: A probe for metal support interactions. Applied Catalysis A 594, 117460 (2020).

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