Publikationen des Fritz-Haber-Instituts (2001-)

Zeitschriftenartikel

Al-Hamdani, Y.S., M. Rossi, D. Alfè, T. Tsatsoulis, B. Ramberger, J.G. Brandenburg, A. Zen, G. Kresse, A. Grüneis, A. Tkatchenko und A. Michaelides: Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy. The Journal of Chemical Physics 147 (4), 044710 (2017).

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Alarcón Villaseca, S., A. Ormeci, S.V. Levchenko, R. Schlögl, Y. Grin und M. Armbrüster: CO Adsorption on GaPd—Unravelling the Chemical Bonding in Real Space. ChemPhysChem 18 (4), 334–337 (2017).

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Zeitschriftenartikel

Alekhin, A., I. Razdolski, N. Ilin, J.P. Meyburg, D. Diesing, V. Roddatis, I. Rungger, M. Stamenova, S. Sanvito, U. Bovensiepen und A. Melnikov: Femtosecond Spin Current Pulses Generated by the Nonthermal Spin-Dependent Seebeck Effect and Interacting with Ferromagnets in Spin Valves. Physical Review Letters 119 (1), 017202 (2017).

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Zeitschriftenartikel

Andersen, M., A.J. Medford, J.K. Nørskov und K. Reuter: Scaling-Relation-Based Analysis of Bifunctional Catalysis: The Case for Homogeneous Bimetallic Alloys. ACS Catalysis 7 (6), 3960–3967 (2017).

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Zeitschriftenartikel

Andersena, M., C.P. Plaisance und K. Reuter: Assessment of mean-field microkinetic models for CO methanation on stepped metal surfaces using accelerated kinetic Monte Carlo. The Journal of Chemical Physics 147 (15), 152705 (2017).

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Zeitschriftenartikel

Andrei, V., K. Bethke, F. Madzharova, S. Beeg, A. Knop-Gericke, J. Kneipp und K. Rademann: Size Dependence of Electrical Conductivity and Thermoelectric Enhancements in Spin-Coated PEDOT:PSS Single and Multiple Layers. Advanced Electronic Materials 3 (2), 1600473 (2017).

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supplementary-material

Zeitschriftenartikel

Anke, B., M. Rohloff, M.G. Willinger, W. Hetaba, A. Fischer und M. Lerch: Improved photoelectrochemical performance of bismuth vanadate by partial O/F-substitution. Solid State Sciences 63, 1–8 (2017).

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Zeitschriftenartikel

Aponte-Santamaría, C., S. Lippok, J.J. Mittag, T. Obser, R. Schneppenheim, C. Baldauf, F. Gräter, U. Budde und J.O. Rädler: Mutation G1629E Increases von Willebrand Factor Cleavage via a Cooperative Destabilization Mechanism. Biophysical Journal 112 (1), 57–65 (2017).

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Zeitschriftenartikel

Aponte-Santamaria, C.A., S. Lippok, J.J. Mittag, T. Obser, R. Schneppenheim, C. Baldauf, F. Gräter, U. Budde und J.O. Rädler: Mechano-Induced Unfolding of Von Willebrand Factor: A Clinical Example of Protein Destabilization. Biophysical Journal 112 (3, Suppl. 1), 2412-Pos B19 (2017).

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Zeitschriftenartikel

Avigo, I., S. Thirupathaiah, E.D.L. Rienks, L. Rettig, A. Charnukha, M. Ligges, R. Cortes, J. Nayak, H.S. Jeevan, T. Wolf, Y. Huang, S. Wurmehl, M.I. Sturza, P. Gegenwart, M.S. Golden, L.X. Yang, K. Rossnagel, M. Bauer, B. Büchner, M. Vojta, M. Wolf, C. Felser, J. Fink und U. Bovensiepen: Electronic structure and ultrafast dynamics of FeAs-based superconductors by angle- and time-resolved photoemission spectroscopy. Physica Status Solidi B 254 (1), 1600382 (2017).

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Zeitschriftenartikel

Baghizadeh, A., J.M. Vieira, D.G. Stroppa, P. Mirzadeh Vaghefi, M.P. Graça, J.S. Amaral, M.G. Willinger und V.S. Amaral: Interaction of multiferroic properties and interfaces in hexagonal LuMnO₃ ceramics. Journal of Physics D 50 (5), 055304 (2017).

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Zeitschriftenartikel

Baghizadeh, A., J.M. Vieira, P.M. Vaghefi, M.G. Willinger und V.S. Amaral: Development of ferroelectric domains and topological defects in vacancy doped ceramics of h-LuMnO₃. Journal of Applied Physics 122 (4), 044102 (2017).

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Zeitschriftenartikel

Becker, S., M. Mirahmadi, B. Schmidt, K. Schatz und B. Friedrich: Conditional quasi-exact solvability of the quantum planar pendulum and of its anti-isospectral hyperbolic counterpart. The European Physical Journal D 71 (6), 149 (2017).

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Zeitschriftenartikel

Bhattacharya, A., C. Carbogno, B. Böhme, M. Baitinger, J. Grin und M. Scheffler: Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking. Physical Review Letters 118 (23), 236401 (2017).

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Zeitschriftenartikel

Bhattacharya, S., D. Berger, K. Reuter, L.M. Ghiringhelli und S.V. Levchenko: Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces. Physical Review Materials 01 (07), 071601 (2017).

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supplementary-material

Zeitschriftenartikel

Bojer, C., J. Schöbel, T. Martin, T. Lunkenbein, D.R. Wagner, A. Greiner, J. Breu und H. Schmalz: Mesostructured ZnO/Au nanoparticle composites with enhanced photocatalytic activity. Polymer 128, 65–70 (2017).

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Zeitschriftenartikel

Boley, M., B. Goldsmith, L.M. Ghiringhelli und J. Vreeken: Identifying Consistent Statements about Numerical Data with Dispersion-Corrected Subgroup Discovery. Data Mining and Knowledge Discovery 31 (5), 1391–1418 (2017).

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Zeitschriftenartikel

Bothschafter, E.M., E. Abreu, L. Rettig, T. Kubacka, S. Parchenko, M. Porer, C. Dornes, Y.W. Windsor, M. Ramakrishnan, A. Alberca, S. Manz, J. Saari, S.M. Koohpayeh, M. Fiebig, T. Forrest, P. Werner, S.S. Dhesi, S.L. Johnson und U. Staub: Dynamic pathway of the photoinduced phase transition of TbMnO₃. Physical Review B 96 (18), 184414 (2017).

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Zeitschriftenartikel

Böttcher, S., H. Vita, M. Weser, F. Bisti, Y. Dedkov und K. Horn: Adsorption of Water and Ammonia on Graphene: Evidence for Chemisorption from X-ray Absorption Spectra. The Journal of Physical Chemistry Letters 8 (15), 3668–3672 (2017).

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Zeitschriftenartikel

Bozzini, B., M. Amati, C. Mele, A. Knop-Gericke und E. Vesselli: An in situ near-ambient pressure X-ray Photoelectron Spectroscopy study of CO₂ reduction at Cu in a SOE cell. Journal of Electroanalytical Chemistry 799, 17–25 (2017).

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Zeitschriftenartikel

Brambilla, A., A. Picone, D. Giannotti, A. Calloni, G. Berti, G. Bussetti, S. Achilli, G. Fratesi, M.I. Trioni, G. Vinai, P. Torelli, G. Panaccione, L. Duò, M. Finazzi und F. Ciccacci: Enhanced Magnetic Hybridization of a Spinterface through Insertion of a Two-Dimensional Magnetic Oxide Layer. Nano Letters 17 (12), 7440–7446 (2017).

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Zeitschriftenartikel

Breuer, T., A. Karthäuser, H. Klemm, F. Genuzio, G. Peschel, A. Fuhrich, T. Schmidt und G. Witte: Exceptional Dewetting of Organic Semiconductor Films: The Case of Dinaphthothienothiophene (DNTT) at Dielectric Interfaces. ACS Applied Materials and Interfaces 9 (9), 8384–8392 (2017).

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Zeitschriftenartikel

Broch, K., M. Gerhard, M. Halbich, S. Lippert, V. Belova, M. Koch und F. Schreiber: Time-resolved photoluminescence spectroscopy of charge transfer states in blends of pentacene and perﬂuoropentacen. Physica Status Solidi RRL 11 (7), 1700064 (2017).

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Zeitschriftenartikel

Büchner, C. und M. Heyde: Two-dimensional silica opens new perspectives. Progress in Surface Science 92 (4), 341–374 (2017).

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Zeitschriftenartikel

Bukas, V.J. und K. Reuter: Phononic dissipation during “hot” adatom motion: A QM/Me study of O₂ dissociation at Pd surfaces. The Journal of Chemical Physics 146 (1), 014702 (2017).

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Zeitschriftenartikel

Bukhtiyarova, M., T. Lunkenbein, K. Kähler und R. Schlögl: Methanol Synthesis from Industrial CO₂ Sources: A Contribution to Chemical Energy Conversion. Catalysis Letters 147 (2), 416–427 (2017).

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Zeitschriftenartikel

Bulfin, B., J. Vieten, D.E. Starr, A. Azarpira, C. Zachäus, M. Hävecker, K. Skorupska, M. Schmücker, M. Roeb und C. Sattler: Redox chemistry of CaMnO₃ and Ca_0.8Sr_0.2MnO₃ oxygen storage perovskites. Journal of Materials Chemistry A 2017 (5), 7912–7919 (2017).

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Zeitschriftenartikel

Burson, K., C. Büchner, M. Heyde und H.-J. Freund: Assessing the amorphousness and periodicity of common domain boundaries in silica bilayers on Ru(0 0 0 1). Journal of Physics: Condensed Matter 29 (3), 035002 (2017).

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Zeitschriftenartikel

Burson, K.M., M. Heyde und H.-J. Freund: Looking into the Structure of Glass by Designing a New 2D Material. Bunsen-Magazin 19 (1), 4–12 (2017).

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Zeitschriftenartikel

Cai, K., Y. Xiao, X. Lang, Y. Tong, T. He, Z. Mao und C. Wang: Porous anode of lithium—oxygen battery based on double-gas-path structure. International Journal of Hydrogen Energy 42 (50), 29944–29948 (2017).

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Zeitschriftenartikel

Calloni, A., G. Fratesi, S. Achilli, G. Berti, G. Bussetti, A. Picone, A. Brambilla, P. Folegati, F. Ciccacci und L. Duò: Combined spectroscopic and ab initio investigation of monolayer-range Cr oxides on Fe(001): The effect of ordered vacancy superstructure. Physical Review B 96 (8), 085427 (2017).

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Zeitschriftenartikel

Carbogno, C., R. Ramprasad und M. Scheffler: Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids. Physical Review Letters 118 (17), 175901 (2017).

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Zeitschriftenartikel

Castellano, C., G. Berti, F. Rubio-Marcos, G. Lamura, S. Sanna, E. Salas-Colera, A. Brambilla, A. Munoz-Noval, L. Duò und F. Demartin: Anomalous local lattice disorder and distortion in A₂Mo₂O₇ pyrochlores. Journal of Alloys and Compounds 723, 327–332 (2017).

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Zeitschriftenartikel

Chakrapani, K., G. Bendt, H. Hajiyani, I. Schwarzrock, T. Lunkenbein, S. Salamon, J. Landers, H. Wende, R. Schlögl, R. Pentcheva, M. Behrens und S. Schulz: Role of Composition and Size of Cobalt Ferrite Nanocrystals in the Oxygen Evolution Reaction. ChemCatChem 9 (15), 2988–2995 (2017).

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Zeitschriftenartikel

Chang, C.L., A.M. Lomonosov, J. Janusonis, V.S. Vlasov, V. Temnov und R.I. Tobey: Parametric frequency mixing in a magnetoelastically driven linear ferromagnetic-resonance oscillator. Physical Review B 95 (6), 060409 (2017).

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Zeitschriftenartikel

Chattopadhyaya, M., J. Hermann, I. Poltavsky und A. Tkatchenko: Tuning Intermolecular Interactions with Nanostructured Environments. Chemistry of Materials 29 (6), 2452–2458 (2017).

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Zeitschriftenartikel

Cheenicode Kabeer, F., W. Chen, R.J. Madix, C.M. Friend und A. Tkatchenko: First-Principles Study of Alkoxides Adsorbed on Au(111) and Au(110) Surfaces: Assessing the Roles of Noncovalent Interactions and Molecular Structures in Catalysis. The Journal of Physical Chemistry C 121 (50), 27905–27914 (2017).

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Zeitschriftenartikel

Chen, S., L. Meng, B. Chen, W. Chen, X. Duan, X. Huang, B. Zhang, H. Fu und Y. Wan: Poison Tolerance to the Selective Hydrogenation of Cinnamaldehyde in Water over an Ordered Mesoporous Carbonaceous Composite Supported Pd Catalyst. ACS Catalysis 7 (3), 2074–2087 (2017).

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Zeitschriftenartikel

Chen, Z., A. Savateev, S. Pronkin, V. Papaefthimiou, C. Wolff, M.G. Willinger, E. Willinger, D. Neher, M. Antonietti und D. Dontsova: “The Easier the Better” Preparation of Efficient Photocatalysts—Metastable Poly(heptazine imide) Salts. Advanced Materials 29 (32), 1700555 (2017).

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Zeitschriftenartikel

Chmiela, S., A. Tkatchenko, H.E. Sauceda, I. Poltavsky, K.T. Schütt und K.-R. Müller: Machine learning of accurate energy-conserving molecular force fields. Science Advances 3 (5), e1603015 (2017).

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Zeitschriftenartikel

Choi, Y.-W., H. Mistri und B. Roldan Cuenya: New insights into working nanostructured electrocatalysts through operando spectroscopy and microscopy. Current Opinion in Electrochemistry 1 (1), 95–103 (2017).

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Zeitschriftenartikel

Cooil, S.P., F. Mazzola, H. Klemm, G. Peschel, Y.R. Niu, A.A. Zakharov, M.Y. Simmons, T. Schmidt, D.A. Evans, J.A. Miwa und J.W. Wells: In Situ Patterning of Ultrasharp Dopant Profiles in Silicon. ACS Nano 11 (2), 1683–1688 (2017).

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Zeitschriftenartikel

De, S., F. Musil, T. Ingram, C. Baldauf und M. Ceriotti: Mapping and classifying molecules from a high-throughput structural database. Journal of Cheminformatics 9, 6 (2017).

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Zeitschriftenartikel

Dilla, M., R. Schlögl und J. Strunk: Photocatalytic CO₂ Reduction Under Continuous Flow High-Purity Conditions: Quantitative Evaluation of CH₄ Formation in the Steady-State. ChemCatChem 9 (4), 696–704 (2017).

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Zeitschriftenartikel

Diller, K., R.J. Maurer, M. Müller und K. Reuter: Interpretation of x-ray absorption spectroscopy in the presence of surface hybridization. The Journal of Chemical Physics 146 (21), 214701 (2017).

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Zeitschriftenartikel

Dostert, K.-H., C. O'Brien, F. Mirabella, F. Ivars Barcelo, S. Attia, E.J. Spadafora, S. Schauermann und H.-J. Freund: Selective Partial Hydrogenation of Acrolein on Pd: A Mechanistic Study. ACS Catalysis 7 (8), 5523–5533 (2017).

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Zeitschriftenartikel

Draxl, C., F. Illas und M. Scheffler: Computational materials: Open data settled in materials theory. Nature 548 (7669), 523–523 (2017).

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Zeitschriftenartikel

Düngen, P., M. Prenzel, C. Van Stappen, N. Pfänder, S. Heumann und R. Schlögl: Investigation of Different Pre-Treated Multi-Walled Carbon Nanotubes by Raman Spectroscopy. Materials Sciences and Applications 8 (8), 628–641 (2017).

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Zeitschriftenartikel

Eckhard, J.F., D. Neuwirth, C. Panosetti, H. Oberhofer, K. Reuter, M. Tschurl und U. Heiz: Consecutive reactions of small, free tantalum clusters with dioxygen controlled by relaxation dynamics. Physical Chemistry Chemical Physics 19 (8), 5985–5993 (2017).

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