Publications by the Fritz Haber Institute (2001-)

Journal Article

Al-Hamdani, Y.S., M. Rossi, D. Alfè, T. Tsatsoulis, B. Ramberger, J.G. Brandenburg, A. Zen, G. Kresse, A. Grüneis, A. Tkatchenko and 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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Journal Article

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

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Journal Article

Alekhin, A., I. Razdolski, N. Ilin, J.P. Meyburg, D. Diesing, V. Roddatis, I. Rungger, M. Stamenova, S. Sanvito, U. Bovensiepen and 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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Journal Article

Andersen, M., A.J. Medford, J.K. Nørskov and 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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Journal Article

Andersena, M., C.P. Plaisance and 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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Journal Article

Andrei, V., K. Bethke, F. Madzharova, S. Beeg, A. Knop-Gericke, J. Kneipp and 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

Journal Article

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

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Journal Article

Aponte-Santamaría, C., S. Lippok, J.J. Mittag, T. Obser, R. Schneppenheim, C. Baldauf, F. Gräter, U. Budde and 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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Journal Article

Aponte-Santamaria, C.A., S. Lippok, J.J. Mittag, T. Obser, R. Schneppenheim, C. Baldauf, F. Gräter, U. Budde and 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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Journal Article

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 and 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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Journal Article

Baghizadeh, A., J.M. Vieira, D.G. Stroppa, P. Mirzadeh Vaghefi, M.P. Graça, J.S. Amaral, M.G. Willinger and 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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Journal Article

Baghizadeh, A., J.M. Vieira, P.M. Vaghefi, M.G. Willinger and 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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Journal Article

Becker, S., M. Mirahmadi, B. Schmidt, K. Schatz and 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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Journal Article

Bhattacharya, A., C. Carbogno, B. Böhme, M. Baitinger, J. Grin and 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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Journal Article

Bhattacharya, S., D. Berger, K. Reuter, L.M. Ghiringhelli and 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

Journal Article

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

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Journal Article

Boley, M., B. Goldsmith, L.M. Ghiringhelli and 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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Journal Article

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 and U. Staub: Dynamic pathway of the photoinduced phase transition of TbMnO₃. Physical Review B 96 (18), 184414 (2017).

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Journal Article

Böttcher, S., H. Vita, M. Weser, F. Bisti, Y. Dedkov and 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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Journal Article

Bozzini, B., M. Amati, C. Mele, A. Knop-Gericke and 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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Journal Article

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 and 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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Journal Article

Breuer, T., A. Karthäuser, H. Klemm, F. Genuzio, G. Peschel, A. Fuhrich, T. Schmidt and 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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Journal Article

Broch, K., M. Gerhard, M. Halbich, S. Lippert, V. Belova, M. Koch and 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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Journal Article

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

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Journal Article

Bukas, V.J. and 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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Journal Article

Bukhtiyarova, M., T. Lunkenbein, K. Kähler and 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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Journal Article

Bulfin, B., J. Vieten, D.E. Starr, A. Azarpira, C. Zachäus, M. Hävecker, K. Skorupska, M. Schmücker, M. Roeb and 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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Journal Article

Burson, K., C. Büchner, M. Heyde and 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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Journal Article

Burson, K.M., M. Heyde and 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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Journal Article

Cai, K., Y. Xiao, X. Lang, Y. Tong, T. He, Z. Mao and 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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Journal Article

Calloni, A., G. Fratesi, S. Achilli, G. Berti, G. Bussetti, A. Picone, A. Brambilla, P. Folegati, F. Ciccacci and 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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Journal Article

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

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Journal Article

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

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Journal Article

Chakrapani, K., G. Bendt, H. Hajiyani, I. Schwarzrock, T. Lunkenbein, S. Salamon, J. Landers, H. Wende, R. Schlögl, R. Pentcheva, M. Behrens and 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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Journal Article

Chang, C.L., A.M. Lomonosov, J. Janusonis, V.S. Vlasov, V. Temnov and 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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Journal Article

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

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Journal Article

Cheenicode Kabeer, F., W. Chen, R.J. Madix, C.M. Friend and 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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Journal Article

Chen, S., L. Meng, B. Chen, W. Chen, X. Duan, X. Huang, B. Zhang, H. Fu and 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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Journal Article

Chen, Z., A. Savateev, S. Pronkin, V. Papaefthimiou, C. Wolff, M.G. Willinger, E. Willinger, D. Neher, M. Antonietti and 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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Journal Article

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

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Journal Article

Choi, Y.-W., H. Mistri and 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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Journal Article

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 and J.W. Wells: In Situ Patterning of Ultrasharp Dopant Profiles in Silicon. ACS Nano 11 (2), 1683–1688 (2017).

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Journal Article

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

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Journal Article

Dilla, M., R. Schlögl and 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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Journal Article

Diller, K., R.J. Maurer, M. Müller and 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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Journal Article

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

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Journal Article

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

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Journal Article

Düngen, P., M. Prenzel, C. Van Stappen, N. Pfänder, S. Heumann and 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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Journal Article

Eckhard, J.F., D. Neuwirth, C. Panosetti, H. Oberhofer, K. Reuter, M. Tschurl and 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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