Publications | Fritz Haber Institute of the Max Planck Society

Fritz Haber Institute of the Max Planck Society

Journal Article (276)

2019

Journal Article

Hoffmann, W., J. Langenhan, S. Huhmann, J. Moschner, R. Chang, M. Accorsi, J. Seo, Rademann Jörg, G. Meijer, B. Koksch, M.T. Bowers, G.von Helden and K. Pagel: Eine intrinsische Hydrophobieskala für Aminosäuren und ihre Anwendung auf fluorierte Verbindungen. Angewandte Chemie 131 (24), 8300–8304 (2019).

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Hollerer, M., D. Prochinig, P. Puschnig, E. Carrasco, H.-J. Freund and M. Sterrer: Scanning Tunneling Microscopy of the Ordered Water Monolayer on MgO(001)/Ag(001) Ultrathin Films. The Journal of Physical Chemistry C 123 (6), 3711–3718 (2019).

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Huang, X., R. Farra, R. Schlögl and M.G. Willinger: Growth and Termination Dynamics of Multiwalled Carbon Nanotubes at Near Ambient Pressure: An in Situ Transmission Electron Microscopy Study. Nano Letters 19 (8), 5380–5387 (2019).

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Huang, X., D. Teschner, M. Dimitrakopoulou, A. Fedorov, B. Frank, R. Kraehnert, F. Rosowski, H. Kaiser, S. Schunk, C. Kuretschka, R. Schlögl, M.G. Willinger and A. Trunschke: Atomic‐Scale Observation of the Metal‐Promoter Interaction in Rh‐Based Syngas Upgrading Catalysts. Angewandte Chemie International Edition 58 (26), 8709–87713 (2019).

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supplementary-material

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Huang, X., D. Teschner, M. Dimitrakopoulou, A. Fedorov, B. Frank, R. Kraehnert, F. Rosowski, H. Kaiser, S. Schunk, C. Kuretschka, R. Schlögl, M.G. Willinger and A. Trunschke: Atomic‐Scale Observation of the Metal‐Promoter Interaction in Rh‐Based Syngas Upgrading Catalysts. Angewandte Chemie 131 (26), 8801–8805 (2019).

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Ickert, S., T. Schwaar, A. Springer, M. Grabarics, J. Riedel, S. Beck, K. Pagel and M.W. Linscheid: Comparison of the fragmentation behavior of DNA and LNA single strands and duplexes. Journal of Mass Spectrometry 54 (5), 402–411 (2019).

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Jeon, H., J. Timoshenko, F. Scholten, I. Sinev, A. Herzog, F. Haase and B. Roldan Cuenya: Operando Insight into the Correlation between the Structure and Composition of CuZn Nanoparticles and their Selectivity for the Electrochemical CO₂ Reduction. Journal of the American Chemical Society 141 (50), 19879–19887 (2019).

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Kaichev, V.V., A.A. Saraev, A.Y. Gladky, I.P. Prosvirin, A. Knop-Gericke and V.I. Bukhtiyarov: In Situ Study of Self-sustained Oscillations in Propane Oxidation and Propane Steam Reforming with Oxygen Over Nickel. Catalysis Letters 149 (1), 313–321 (2019).

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Kapil, V., E. Engel, M. Rossi and M. Ceriotti: Assessment of Approximate Methods for Anharmonic Free Energies. Journal of Chemical Theory and Computation 15 (11), 5845–5857 (2019).

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Kapil, V., M. Rossi, O. Marsalek, R. Petraglia, Y. Litman, T. Spura, B. Cheng, A. Cuzzocrea, R.H. Meißner, D.M. Wilkins, B.A. Helfrecht, P. Juda, S.P. Bienvenue, W. Fang, J. Kessler, I. Poltavsky, S. Vandenbrande, J. Wieme, C. Corminboeuf, T.D. Kühne, D.E. Manolopoulos, T.E. Markland, J.O. Richardson, A. Tkatchenko, G.A. Tribello, V. Van Speybroeck and M. Ceriotti: i-PI 2.0: A universal force engine for advanced molecular simulations. Computer Physics Communications 236, 214–223 (2019).

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Kaplan, C.J., P.M. Kraus, E.M. Gullikson, L.J. Borja, S.K. Cushing, M. Zürch, H.-T. Chang, D.M. Neumark and S.R. Leone: Retrieval of the complex-valued refractive index of germanium near the M_4,5 absorption edge. Journal of the Optical Society of America B 36 (6), 1716–1720 (2019).

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Karpinsky, D.V., I.O. Troyanchuk, A.V. Trukhanov, M.G. Willinger, V.A. Khomchenko, A.L. Kholkin, V. Sikolenko, T. Maniecki, W. Maniukiewicz, S.V. Dubkov and M.V. Silibin: Structure and piezoelectric properties of Sm-doped BiFeO₃ ceramics near the morphotropic phase boundary. Materials Research Bulletin 112, 420–425 (2019).

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Khan, M.I., S. Cramm, D.E. Bürgler, U. Parlak, S. Nemsák, D.M. Gottlob, J. Hackl, H. Doganay and C.M. Schneider: Current-induced domain wall oscillations in a nanowire imaged by time-resolved photoemission electron microscopy. Journal of Magnetism and Magnetic Materials 476, 538–545 (2019).

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Kick, M., K. Reuter and H. Oberhofer: Intricacies of DFT+U, not only in a Numeric Atom Centered Orbital Framework. Journal of Chemical Theory and Computation 15 (3), 1705–1718 (2019).

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Kießling, R., Y. Tong, A.J. Giles, S. Gewinner, W. Schöllkopf, J.D. Caldwell, M. Wolf and A. Paarmann: Surface Phonon Polariton Resonance Imaging Using Long-Wave Infrared-Visible Sum-Frequency Generation Microscopy. ACS Photonics 6 (11), 3017–3023 (2019).

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Kim, V.O., K. Broch, V. Belova, Y.S. Chen, A. Gerlach, F. Schreiber, H. Tamura, R.G.D. Valle, G. D’Avino, I. Salzmann, D. Beljonne, A. Rao and R. Friend: Singlet exciton fission via an intermolecular charge transfer state in coevaporated pentacene-perfluoropentacene thin films. The Journal of Chemical Physics 151 (16), 164706 (2019).

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King, S.B., K. Broch, A. Demling and J. Stähler: Multistep and multiscale electron transfer and localization dynamics at a model electrolyte/metal interface. The Journal of Chemical Physics 150 (4), 041702 (2019).

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supplementary-material

Journal Article

Kircher, M., J. Rist, F. Trinter, S. Grundmann, M. Waitz, N. Melzer, I. Vela-Perez, T. Mletzko, A. Pier, N. Strenger, J. Siebert, R. Janssen, V. Honkimäki, J. Drnec, P.V. Demekhin, L.P.H. Schmidt, M.S. Schöffler, T. Jahnke and R. Dörner: Photon-Momentum-Induced Molecular Dynamics in Photoionization of N₂ at hν = 40 keV. Physical Review Letters 123 (19), 193001 (2019).

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Kircher, M., J. Rist, F. Trinter, S. Grundmann, M. Waitz, N. Melzer, I. Vela-Pérez, T. Mletzko, A. Pier, N. Strenger, J. Siebert, R. Janssen, L.P.H. Schmidt, A.N. Artemyev, M.S. Schöffler, T. Jahnke, R. Dörner and P.V. Demekhin: Recoil-Induced Asymmetry of Nondipole Molecular Frame Photoelectron Angular Distributions in the Hard X-ray Regime. Physical Review Letters 123 (24), 243201 (2019).

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Klein, D., Y. Xu, R. Schlögl and S. Cap: Low Reversible Capacity of Nitridated Titanium Electrical Terminals. Batteries 5 (1), 17 (2019).

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Klemm, H., M. Prieto, G. Peschel, A. Fuhrich, E. Madej, F. Xiong, D. Menzel, T. Schmidt and H.-J. Freund: Formation and Evolution of Ultrathin Silica Polymorphs on Ru(0001) Studied with Combined in Situ, Real-Time Methods. The Journal of Physical Chemistry C 123 (13), 8228–8243 (2019).

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Kraus, P., C. Massué, S. Heumann and R. Schlögl: Reliable long-term performance assessment of commercial photovoltaic modules tested under field conditions over 5 years. Journal of Renewable and Sustainable Energy 11 (6), 063501 (2019).

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Kunkel, C., C. Schober, J.T. Margraf, K. Reuter and H. Oberhofer: Finding the Right Bricks for Molecular Legos: A Data Mining Approach to Organic Semiconductor Design. Chemistry of Materials 31 (3), 969–978 (2019).

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Kunkel, C., C. Schober, H. Oberhofer and K. Reuter: Knowledge discovery through chemical space networks: the case of organic electronics. Journal of Molecular Modeling 25 (4), 87 (2019).

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Kus, P., A. Marek, S.S. Köcher, H.-H. Kowalski, C. Carbogno, C. Scheurer, K. Reuter, M. Scheffler and H. Lederer: Optimizations of the eigensolvers in the ELPA library. Parallel Computing 85, 167–177 (2019).

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Laha, S., Y. Lee, F. Podjaski, D. Weber, V. Duppel, L.M. Schoop, F. Pielnhofer, C. Scheurer, K. Müller, U. Starke, K. Reuter and B.V. Lotsch: Ruthenium Oxide Nanosheets for Enhanced Oxygen Evolution Catalysis in Acidic Medium. Advanced Energy Materials 9 (15), 1803795 (2019).

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Lalithambika, S.S.N., R. Golnak, B. Winter and K. Atak: Electronic Structure of Aqueous Co[bpy₃]^2+/3+ Electron Mediators. Inorganic Chemistry 58 (8), 4731–4740 (2019).

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Lamoth, M., M. Plodinec, L. Scharfenberg, S. Wrabetz, F. Girgsdies, T. Jones, F. Rosowski, R. Horn, R. Schlögl and E. Frei: Supported Ag Nanoparticles and Clusters for CO Oxidation: Size Effects and Influence of the Silver–Oxygen Interactions. ACS Applied Nano Materials 2 (5), 2909–2920 (2019).

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Lee, J.B., M.H. Jeon, J.K. Seo, G.von Helden, J.-U. Rohde, B.S. Zhao, J. Seo and S.Y. Hong: Annulative π-Extension of Unactivated Benzene Derivatives through Nondirected C-H Arylation. Organic Letters 21 (17), 7004–7008 (2019).

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Lee, J.H., L.Y. Kim, Y.-T. Kim, C.Y. Lee, W. Schöllkopf and B.S. Zhao: Matter-Wave Diffraction from a Periodic Array of Half Planes. Physical Review Letters 122 (04), 040401 (2019).

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Lee, S., A. Halder, G.A. Ferguson, S. Seifert, R.E. Winans, D. Teschner, R. Schlögl, V. Papaefthimiou, J. Greeley, L.A. Curtiss and S. Vajda: Subnanometer cobalt oxide clusters as selective low temperature oxidative dehydrogenation catalysts. Nature Communications 10 (1), 954 (2019).

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Lenz, M.-O., T. Purcell, D. Hicks, S. Curtarolo, M. Scheffler and C. Carbogno: Parametrically constrained geometry relaxations for high-throughput materials science. npj Computational Materials 5, 123 (2019).

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Lettow, M., E. Mucha, C. Manz, D. Thomas, M. Marianski, G. Meijer, G.von Helden and K. Pagel: The role of the mobile proton in fucose migration. Analytical and Bioanalytical Chemistry 411 (19), 4637–4645 (2019).

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Leung, K.C.-F., X.-B. Li, X. Li, S.-F. Lee, J.C. Yu, P.M. Mendes, K. Hermann and M.A.V. Hove: Soft nanohand grabs a growing nanoparticle. Materials Chemistry Frontiers 3 (8), 1555–1564 (2019).

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Levchenko, S.V. and M. Scheffler: Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations. Computer Physics Communications 237, 42–46 (2019).

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Lewandowski, A., P. Schlexer, S. Tosoni, L. Gura, P. Marschalik, C. Büchner, H. Burrall, K.M. Burson, W.-D. Schneider, G. Pacchioni and M. Heyde: Determination of Silica and Germania Film Network Structures on Ru(0001) at the Atomic Scale. The Journal of Physical Chemistry C 123 (13), 7889–7897 (2019).

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Lewandowski, A., F. Stavale, S. Tosoni, W.-D. Schneider, M. Heyde, G. Pacchioni and H.-J. Freund: Assessing the film-substrate interaction in germania films on reconstructed Au(111). Physical Review B 100 (24), 241403(R) (2019).

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Lewandowski, A., S. Tosoni, L. Gura, P. Schlexer, P. Marschalik, W.-D. Schneider, M. Heyde, G. Pacchioni and H.-J. Freund: From Crystalline to Amorphous Germania Bilayer Films at the Atomic Scale: Preparation and Characterization. Angewandte Chemie International Edition 58 (32), 10903–10908 (2019).

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Lewandowski, A., S. Tosoni, L. Gura, P. Schlexer, P. Marschalik, W.-D. Schneider, M. Heyde, G. Pacchioni and H.-J. Freund: From Crystalline to Amorphous Germania Bilayer Films at the Atomic Scale: Preparation and Characterization. Angewandte Chemie 131 (32), 11019–11024 (2019).

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Lewis, T.L., B. Winter, S. Thurmer, R. Seidel, A.B. Stephansen, J.A. Freites, D.J. Tobias and J.C. Hemminger: Molecular Arrangement of a Mixture of Organosulfur Surfactants at the Aqueous Solution–Vapor Interface Studied by Photoelectron Intensity and Angular Distribution Measurements and Molecular Dynamics Simulations. The Journal of Physical Chemistry C 123 (13), 8160–8170 (2019).

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Li, J., Q. Wang, G. He, M. Widom, L. Nemec, V. Blum, M. Kim, P. Rinke and R.M. Feenstra: Formation of graphene atop a Si adlayer on the C-face of SiC. Physical Review Materials 3 (8), 084006 (2019).

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Li, M., Y. Luo, G. Cai, X. Li, X. Li, Z. Han, X. Lin, D. Sarker and J. Cui: Realizing high thermoelectric performance in Cu₂Te alloyed Cu_1.15In_2.29Te₄. Journal of Materials Chemistry A 7 (5), 2360–2367 (2019).

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Li, M., Y. Luo, X. Hu, Z.-K. Han, X. Liu and J. Cui: Co-regulation of the copper vacancy concentration and point defects leading to the enhanced thermoelectric performance of Cu₃In₅Te₉-based chalcogenides. RSC Advances 9 (54), 31747–31752 (2019).

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Li, S., J. Yang, C. Song, Q. Zhu, D. Xiao and D. Ma: Iron Carbides: Control Synthesis and Catalytic Applications in CO_x Hydrogenation and Electrochemical HER. Advanced Materials 31 (50), 1901796 (2019).

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Li, X., D. Teschner, V. Pfeifer, T. Lunkenbein, L. Masliuk, T. Fu, Y. Wang, T. Jones, F. Seitz, F. Girgsdies, F. Rosowski, R. Schlögl and A. Trunschke: How to control selectivity in alkane oxidation? Chemical Science 10 (8), 2429–2443 (2019).

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Li, Y., S. Debnath, M. Schlangen, W. Schöllkopf, K.R. Asmis and H. Schwarz: Direct Identification of Acetaldehyde Formation and Characterization of the Active Site in the [VPO₄]^.+/C₂H₄ Couple by Gas‐Phase Vibrational Spectroscopy. Angewandte Chemie International Edition 58 (52), 18868–18872 (2019).

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Li, Y., S. Debnath, M. Schlangen, W. Schöllkopf, K.R. Asmis and H. Schwarz: Direct Identification of Acetaldehyde Formation and Characterization of the Active Site in the [VPO₄]^.+/C₂H₄ Couple by Gas‐Phase Vibrational Spectroscopy. Angewandte Chemie 131 (52), 19044–19048 (2019).

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Li, Y.F., N. Soheilnia, M. Greiner, U. Ulmer, T. Wood, A.A. Jelle, Y. Dong, A.P.Y. Wong, J. Jia and G.A. Ozin: Pd@H_yWO_3–x Nanowires Efficiently Catalyze the CO₂ Heterogeneous Reduction Reaction with a Pronounced Light Effect. ACS Applied Materials and Interfaces 11 (6), 5610–5615 (2019).

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Li, Z., K. Werner, K. Qian, R. You, A. Plucienik, A. Jia, L. Wu, L. Zhang, H. Pan, H. Kuhlenbeck, S.K. Shaikhutdinov, W. Huang and H.-J. Freund: Oxidation of Reduced Ceria by Incorporation of Hydrogen. Angewandte Chemie International Edition 58 (41), 14686–14693 (2019).

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Li, Z., K. Werner, K. Qian, R. You, A. Plucienik, A. Jia, L. Wu, L. Zhang, H. Pan, H. Kuhlenbeck, S.K. Shaikhutdinov, W. Huang and H.-J. Freund: Oxidation of Reduced Ceria by Incorporation of Hydrogen. Angewandte Chemie 131 (41), 14828–14835 (2019).

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