Publications

Journal Article

Cudazzo, P., M. Gatti and A. Rubio: Local-field effects on the plasmon dispersion of two-dimensional transition metal dichalcogenides. New Journal of Physics 15 (12), 125005 (2013).

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Journal Article

Cudazzo, P., M. Gatti, A. Rubio and F. Sottile: Frenkel versus charge-transfer exciton dispersion in molecular crystals. Physical Review B 88 (19), 195152 (2013).

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Journal Article

Cui, C., M. Ahmadi, F. Behafarid, lin Gan, M. Neumann, M. Heggen, B. Roldan Cuenya and P. Strasser: Shape-selected bimetallic nanoparticle electrocatalysts: evolution of their atomic-scale structure, chemical composition, and electrochemical reactivity under various chemical environments. Faraday Discussions 162, 91–112 (2013).

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Journal Article

Cui, Y., K. Huang, N. Nilius and H.-J. Freund: Charge competition with oxygen molecules determines the growth of gold particles on doped CaO films. Faraday Discussions 162, 153–163 (2013).

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Journal Article

Cui, Y., N. Nilius, H.-J. Freund, S. Prada, L. Giordano and G. Pacchioni: Controlling the charge state of single Mo dopants in a CaO film. Physical Review B 88 (20), 205421 (2013).

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Journal Article

Cui, Y., X. Shao, M. Baldofski, J. Sauer, N. Nilius and H.-J. Freund: Back cover: Adsorption, Activation, and Dissociation of Oxygen on Doped Oxides. Angewandte Chemie International Edition 52 (43), 11426–11426 (2013).

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Journal Article

Cui, Y., X. Shao, M. Baldofski, J. Sauer, N. Nilius and H.-J. Freund: Bindung, Aktivierung und Dissoziation von Sauerstoff an dotierten Oxiden. Angewandte Chemie 125 (43), 11638–11638 (2013).

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Journal Article

de Buyl, P., A.S. Mikhailov and R. Kapral: Self-propulsion through symmetry breaking. EPL 103 (6), 60009 (2013).

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pre-print

Journal Article

De Giovannini, U., G. Brunetto, A. Castro, J. Walkenhorst and A. Rubio: Simulating Pump–Probe Photoelectron and Absorption Spectroscopy on the Attosecond Timescale with Time-Dependent Density Functional Theory. ChemPhysChem 14 (7), 1363–1376 (2013).

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Journal Article

Dehouck, Y. and A.S. Mikhailov: Effective Harmonic Potentials: Insights into the Internal Cooperativity and Sequence-Specificity of Protein Dynamics. PLoS Computational Biology 9 (8), 1003209 (2013).

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pre-print

Journal Article

Dell'Angela, M., T. Anniyev, M. Beye, R. Coffee, A. Föhlisch, J. Gladh, T. Katayama, S. Kaya, O. Krupin, J. LaRue, A. Møgelhøj, D. Nordlund, J.K. Nørskov, H. Öberg, H. Ogasawara, H. Öström, L.G.M. Pettersson, W.F. Schlotter, J.A. Sellberg, F. Sorgenfrei, J.J. Turner, M. Wolf, W. Wurth and A. Nilsson: Real-Time Observation of Surface Bond Breaking with an X-ray Laser. Science 339 (6125), 1302–1305 (2013).

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Journal Article

Delle Site, L., L.M. Ghiringhelli and D.M. Ceperley: Electronic energy functionals: Levy–Lieb principle within the ground state path integral quantum Monte Carlo. International Journal of Quantum Chemistry 113 (2), 155–160 (2013).

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Journal Article

Demuth, D., R.W. Fischer, H.-J. Freund and M. Baerns: Katalyse – moderne Alchemie? – Alte Fragen, neue Antworten. Chemie-Ingenieur-Technik 85 (12), 1807–1814 (2013).

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Journal Article

Deutsch, C., H. Detz, T. Zederbauer, A.M. Andrews, P. Klang, T. Kubis, G. Klimeck, M.E. Schuster, W. Schrenk, G. Strasser and K. Unterrainer: Probing scattering mechanisms with symmetric quantum cascade lasers. Optics Express 21 (6), 7209–7213 (2013).

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Journal Article

Dietl, N., T. Wende, K. Chen, L. Jiang, M. Schlangen, X. Zhang, K.R. Asmis and H. Schwarz: Structure and Chemistry of the Heteronuclear Oxo-Cluster [VPO₄]^•+: A Model System for the Gas-phase Oxidation of Small Hydrocarbons. Journal of the American Chemical Society 135 (9), 3711–3721 (2013).

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Journal Article

Dinse, A., T. Wolfram, C. Carrero, R. Schlögl, R. Schomäcker and K.-P. Dinse: Exploring the structure of paramagnetic centers in SBA-15 supported vanadia catalysts with pulsed one- and two-dimensional Electron Paramagnetic Resonance (EPR) and Electron Nuclear Double Resonance (ENDOR). The Journal of Physical Chemistry C 117 (33), 16921–16932 (2013).

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Journal Article

Doll, T., J.J. Velasco-Velez, D. Rosenthal, J. Avila and V. Fuenzalida: Direct Observation of the Electroadsorptive Effect on Ultrathin Films for Microsensor and Catalytic-Surface Control. ChemPhysChem 14 (11), 2505–2510 (2013).

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supplementary-material

Journal Article

Egger, D.A., V.G. Ruiz, W.A. Saidi, T. Bučko, A. Tkatchenko and E. Zojer: Understanding Structure and Bonding of Multilayered Metal–Organic Nanostructures. The Journal of Physical Chemistry C 117 (6), 3055–3061 (2013).

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Journal Article

Eichelbaum, M., R. Glaum, M. Hävecker, K. Wittich, C. Heine, H. Schwarz, C.-K. Dobner, C. Welker-Nieuwoudt, A. Trunschke and R. Schlögl: Towards Physical Descriptors of Active and Selective Catalysts for the Oxidation of n-Butane to Maleic Anhydride. ChemCatChem: heterogeneous & homogeneous & bio-catalysis 5 (8), 2318–2329 (2013).

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Journal Article

Erk, B., D. Rolles, L. Foucar, B. Rudek, S.W. Epp, M. Cryle, C. Bostedt, S. Schorb, J. Bozek, A. Rouzee, A. Hundertmark, T. Marchenko, M. Simon, F. Filsinger, L. Christensen, S. De, S. Trippel, J. Küpper, H. Stapelfeldt, S. Wada, K. Ueda, M. Swiggers, M. Messerschmidt, C.D. Schröter, R. Moshammer, I. Schlichting, J.H. Ullrich and A. Rudenko: Inner-shell multiple ionization of polyatomic molecules with an intense x-ray free-electron laser studied by coincident ion momentum imaging. Journal of Physics B: Atomic, Molecular and Optical Physics 46 (16), 164031 (2013).

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Journal Article

Ertl, G.: Moleküle an Oberflächen: 100 Jahre Physikalische Chemie in Berlin-Dahlem. Angewandte Chemie 125 (1), 52–60 (2013).

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supplementary-material

Journal Article

Ertl, G.: A lateral thinker. Nature 502 (7471), S53–S54 (2013).

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Journal Article

Farra, R., M. Eichelbaum, R. Schlögl, L. Szentmiklósi, T. Schmidt, A.P. Amrute, C. Mondelli, J. Pérez-Ramírez and D. Teschner: Do observations on surface coverage-reactivity correlations always describe the true catalytic process? A case study on ceria. Journal of Catalysis 297, 119–127 (2013).

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Journal Article

Farra, R., M. García-Melchor, M. Eichelbaum, M. Hashagen, W. Frandsen, J. Allan, F. Girgsdies, L. Szentmiklósi, N. Lopez and D. Teschner: Promoted ceria: a structural, catalytic and computational study. ACS Catalysis 3 (10), 2256–2268 (2013).

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supplementary-material

Journal Article

Farra, R., F. Girgsdies, W. Frandsen, M. Hashagen , R. Schlögl and D. Teschner: Synthesis and catalytic performance of CeOCl in Deacon reaction. Catalysis Letters 143 (10), 1012–1017 (2013).

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Journal Article

Farra, R., S. Wrabetz, M.E. Schuster, E. Stotz, N. Hamilton, A.P. Amrute, J. Pérez-Ramírez, N. López and D. Teschner: Understanding CeO₂ as a Deacon catalyst by probe molecule adsorption and in situ infrared characterisations. Physical Chemistry Chemical Physics 15 (10), 3454–3465 (2013).

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Journal Article

Franco, I. and H. Appel: Reduced purities as measures of decoherence in many-electron systems. The Journal of Chemical Physics 139 (9), 094109 (2013).

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Journal Article

Franco, I., A. Rubio and P. Brumer: Long-lived oscillatory incoherent electron dynamics in molecules: trans-polyacetylene oligomers. New Journal of Physics 15 (4), 043004 (2013).

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Journal Article

Frank, B., T.P. Cotter, M.E. Schuster, R. Schlögl and A. Trunschke: Carbon Dynamics on the Molybdenum Carbide Surface during Catalytic Propane Dehydrogenation. Chemistry-a European Journal 19 (50), 16938–16945 (2013).

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Journal Article

Frank, B., K. Friedel Ortega, F. Girgsdies, X. Huang, R. Schlögl and A. Trunschke: CNT supported Mo_xC catalysts: Impact of loading and carburization parameters. ChemCatChem 5 (8), 2296–2305 (2013).

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Journal Article

Frank, B., R. Schlögl and D.S. Su: Diesel Soot Toxification. Environmental Science and Technology 47 (7), 3026–3027 (2013).

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Journal Article

Frank, B., M.E. Schuster, R. Schlögl and D.S. Su: Emission of Highly Activated Soot Particulate—The Other Side of the Coin with Modern Diesel Engines. Angewandte Chemie International Edition 52 (10), 2673–2677 (2013).

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ZIP

Journal Article

Frank, B., M.E. Schuster, R. Schlögl and D.S. Su: Emission aktivierter Rußpartikel: die Kehrseite der Medaille moderner Dieselmotoren. Angewandte Chemie 125 (10), 2736–2741 (2013).

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ZIP

Journal Article

Frank, B., Z. Xie and A. Trunschke: Higher Alcohol Synthesis: Product Analysis using the Concept of Effective Carbon Numbers. Chemie-Ingenieur-Technik 85 (8), 1290–1293 (2013).

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Journal Article

Freund, H.-J., M. Heyde, N. Nilius, S. Schauermann, S.K. Shaikhutdinov and M. Sterrer: Model studies on heterogeneous catalysts at the atomic scale: From supported metal particles to two-dimensional zeolites. Journal of Catalysis 308, 154–167 (2013).

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Journal Article

Friedrich, B.: Viewpoint: A Fragile Union Between Li and He Atoms. Physics 6, 42 (2013).

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Journal Article

Friedrich, B.: Autobiography of Bretislav Friedrich. Molecular Physics 111 (12-13), 1632–1642 (2013).

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Journal Article

Friedrich, B.: Buchbesprechung: Michael Polanyi and His Generation. Origins of the Social Construction of Science. Von Mary Jo Nye. Angewandte Chemie 125 (2), 518–520 (2013).

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Journal Article

Friedrich, B.: Book Review: Gas! Gas! Quick, Boys! How Chemistry Changed the First World War. By Michael Freemantle. Angewandte Chemie International Edition 52 (45), 11695–11696 (2013).

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Journal Article

Friedrich, B.: Buchbesprechung: Gas! Gas! Quick, Boys! How Chemistry Changed the First World War. Von Michael Freemantle. Angewandte Chemie 125 (45), 11911–11912 (2013).

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Journal Article

Friedrich, B.: Book review: Michael Polanyi and His Generation. Origins of the Social Construction of Science. Von Mary Jo Nye. Angewandte Chemie International Edition 52 (2), 498–500 (2013).

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Journal Article

Friedrich, M., S.A. Villaseca, L. Szentmiklósi, D. Teschner and M. Armbrüster: Order-Induced Selectivity Increase of Cu₆₀Pd₄₀ in the Semi-Hydrogenation of Acetylene. Materials 6 (7), 2958–2977 (2013).

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Journal Article

Fuks, J.I., P. Elliott , A. Rubio and N.T. Maitra: Dynamics of Charge-Transfer Processes with Time-Dependent Density Functional Theory. The Journal of Physical Chemistry Letters 4 (5), 735–739 (2013).

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pre-print

Journal Article

Fuks, J.I., M. Farzanehpour, I.V. Tokatly, H. Appel, S. Kurth and A. Rubio: Time-dependent exchange-correlation functional for a Hubbard dimer: Quantifying nonadiabatic effects. Physical Review A 88 (6), 062512 (2013).

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Journal Article

Gahl, C., D. Brete, F. Leyssner, M. Koch, E.R. McNellis, J. Mielke, R. Carley, L. Grill, K. Reuter, P. Tegeder and M. Weinelt: Coverage- and Temperature-Controlled Isomerization of an Imine Derivative on Au(111). Journal of the American Chemical Society 135 (11), 4273–4281 (2013).

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Journal Article

Gao, W. and A. Tkatchenko: Electronic Structure and van der Waals Interactions in the Stability and Mobility of Point Defects in Semiconductors. Physical Review Letters 111 (4), 045501 (2013).

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Journal Article

Generalov, A.V., E.N. Voloshina and Y. Dedkov: Structural and electronic properties of graphene-based junctions for spin-filtering: The graphene/Al/Ni(1 1 1) intercalation-like system. Applied Surface Science 267, 8–11 (2013).

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Journal Article

Geske, M., O. Korup and R. Horn: Resolving kinetics and dynamics of a catalytic reaction inside a fixed bed reactor by combined kinetic and spectroscopic profiling. Catalysis science & technology 3 (1), 169–175 (2013).

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Journal Article

Ghiringhelli, L.M., P. Gruene, J.T. Lyon, D.M. Rayner, G. Meijer, A. Fielicke and M. Scheffler: Not so loosely bound rare gas atoms: finite-temperature vibrational fingerprints of neutral gold-cluster complexes. New Journal of Physics 15 (8), 083003 (2013).

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