Publications

Journal Article

Goldsmith, C.F., A.S. Tomlin and S.J. Klippenstein: Uncertainty propagation in the derivation of phenomenological rate coefficients from theory: A case study of n-propyl radical oxidation. Proceedings of the Combustion Institute 34 (1), 177–185 (2013).

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Journal Article

Gonchar, A. and T. Risse: Characterisation of paramagnetic Mo impurities on MgO(100) single-crystalline films grown on Mo(100). Molecular Physics 111 (18-19), 2708–2716 (2013).

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Journal Article

Gong, C., J. Jiang, C. Li, L. Song, Z. Zeng, Y. Zheng, J. Miao, X. Ge, Y. Deng, R. Li and Z. Xu: Observation of CEP effect via filamentation in transparent solids. Optics Express 21 (20), 24120–24128 (2013).

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Journal Article

Gopakumar, T.G., T. Davran-Candan, J. Bahrenburg, R.J. Maurer, F. Temps, K. Reuter and R. Berndt: Broken Symmetry of an Adsorbed Molecular Switch Determined by Scanning Tunneling Spectroscopy. Angewandte Chemie 125 (42), 11213–11216 (2013).

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Journal Article

Gopakumar, T.G., T. Davran-Candan, J. Bahrenburg, R.J. Maurer, F. Temps, K. Reuter and R. Berndt: Broken Symmetry of an Adsorbed Molecular Switch Determined by Scanning Tunneling Spectroscopy. Angewandte Chemie International Edition 52 (42), 11007–11010 (2013).

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Journal Article

Grätz, F., D. Engelhardt, R.J.V. Wagner, H. Haak, G. Meijer, A.M. Wodtke and T. Schaefer : Vibrational enhancement of electron emission in CO (a³Π) quenching at a clean metal surface. Physical Chemistry Chemical Physics 15 (36), 14951–14955 (2013).

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Journal Article

Gruber, M. and K. Hermann: Elementary steps of the catalytic NO_x reduction with NH₃: Cluster studies on adsorbate diffusion and dehydrogenation at vanadium oxide substrate. The Journal of Chemical Physics 138 (19), 194701 (2013).

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Journal Article

Gruber, M. and K. Hermann: Elementary steps of the catalytic NO_x reduction with NH₃: Cluster studies on reactant adsorption at vanadium oxide substrate. The Journal of Chemical Physics 138 (9), 094704 (2013).

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Journal Article

Gruber, M. and K. Hermann: Elementary steps of the catalytic NO_x reduction with NH₃: Cluster studies on reaction paths and energetics at vanadium oxide substrate. The Journal of Chemical Physics 139 (24), 244701 (2013).

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supplementary-material

Journal Article

Guiet, A., T. Reier, N. Heidary, D. Felkel, B. Johnson, U. Vainio, H. Schlaad, Y. Aksu, M. Driess, P. Strasser, A. Thomas, J. Polte and A. Fischer: A One-Pot Approach to Mesoporous Metal Oxide Ultrathin Film Electrodes Bearing One Metal Nanoparticle per Pore with Enhanced Electrocatalytic Properties. Chemistry of Materials 25 (23), 4645–4652 (2013).

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Journal Article

Guimond, S., D. Göbke, J.M. Sturm, Y. Romanyshyn, H. Kuhlenbeck, M. Cavalleri and H.-J. Freund: Well-Ordered Molybdenum Oxide Layers on Au(111): Preparation and Properties. The Journal of Physical Chemistry C 117 (17), 8746–8757 (2013).

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Journal Article

Hamaches, T., M. Huber, J. Dorfner, K. Schaber and A.M. Bradshaw: Nuclear fusion and renewable energy forms: Are they compatible? Fusion Engineering and Design 88 (6-8), 657–660 (2013).

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Journal Article

Hansen, K., G. Montavon, F. Biegler, S. Fazli, M. Rupp, M. Scheffler, O.A. von Lilienfeld, A. Tkatchenko and Müller Klaus-Robert: Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies. Journal of Chemical Theory and Computation 9 (8), 3404–3419 (2013).

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Journal Article

Harding, D., C. Kerpal, G. Meijer and A. Fielicke: Unusual bonding in platinum carbido clusters. The Journal of Physical Chemistry Letters 4 (6), 892–896 (2013).

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Journal Article

Heine, C., F. Girgsdies, A. Trunschke, R. Schlögl and M. Eichelbaum: The model oxidation catalyst α-V₂O₅: insights from contactless in situ microwave permittivity and conductivity measurements. Applied Physics A: Materials Science and Processing 112 (2), 289–296 (2013).

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Journal Article

Heine, C., M. Hävecker, M. Sanchez-Sanchez, A. Trunschke, R. Schlögl and M. Eichelbaum: Work Function, Band Bending and Microwave Conductivity Studies on the Selective Alkane Oxidation Catalyst MoVTeNb Oxide (Orthorhombic M1 Phase) under Operation Conditions. The Journal of Physical Chemistry C 117 (51), 26988–26997 (2013).

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Journal Article

Heine, N., M.R. Fagiani, M. Rossi, T. Wende, G. Berden, V. Blum and K.R. Asmis: Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer. Journal of the American Chemical Society 135 (22), 8266–8273 (2013).

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Journal Article

Heyde, M., G.H. Simon and L. Lichtenstein: Resolving oxide surfaces – From point and line defects to complex network structures. Physica Status Solidi B-Basic Solid State Physics 250 (5), 895–921 (2013).

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Journal Article

Hofmann, O.T., V. Atalla, N. Moll, P. Rinke and M. Scheffler: Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory. New Journal of Physics 15 (12), 123028 (2013).

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Journal Article

Hofmann, O.T., J.-C. Deinert, Y. Xu, P. Rinke, J. Stähler, M. Wolf and M. Scheffler: Large work function reduction by adsorption of a molecule with a negative electron affinity: Pyridine on ZnO(10¯10). The Journal of Chemical Physics 139 (17), 174701 (2013).

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Journal Article

Hofmann-Mees, D., H. Appel, M. Di Ventra and S. Kümmel: Determining Excitation-Energy Transfer Times and Mechanisms from Stochastic Time-Dependent Density Functional Theory. The Journal of Physical Chemistry B 117 (46), 14408–14419 (2013).

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Journal Article

Hsieh, C.-S., R.K. Campen, M. Okuno, E.H.G. Backusa, Y. Nagata and M. Bonn: Mechanism of vibrational energy dissipation of free OH groups at the air-water interface. Proceedings of the National Academy of Sciences of the United States of America 110 (47), 18780–18785 (2013).

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Journal Article

Huang, M.-J., R. Kapral, A.S. Mikhailov and H.-Y. Chen: Coarse-grain simulations of active molecular machines in lipid bilayers. The Journal of Chemical Physics 138 (19), 195101 (2013).

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pre-print

Journal Article

Huang, X., M. Wang, L. Shao, M.G. Willinger, C.-S. Lee and X.-M. Meng: Polarity-Free Epitaxial Growth of Heterostructured ZnO/ZnS Core/Shell Nanobelts. The Journal of Physical Chemistry Letters 4 (5), 740–744 (2013).

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Journal Article

Itkis, D.M., D.A. Semenenko, E.Y. Kataev, A.I. Belova, V.S. Neudachina, A.P. Sirotina, M. Hävecker, D. Teschner, A. Knop-Gericke, P. Dudin, A. Barinov, E.A. Goodilin, Y. Shao-Horn and L.V. Yashina: Reactivity of carbon in lithium-oxygen battery positive electrodes. Nano Letters 13 (10), 4697–4701 (2013).

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Journal Article

Jelic, J., D. Denysenko, D. Volkmer and K. Reuter: Computational screening study towards redox-active metal-organic frameworks. New Journal of Physics 15 (11), 115004 (2013).

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Journal Article

Jentoft, F.C., J. Kröhnert, I.R. Subbotina and V.B. Kazansky: Quantitative Analysis of IR Intensities of Alkanes Adsorbed on Solid Acid Catalysts. The Journal of Physical Chemistry C 117 (11), 5873–5881 (2013).

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Journal Article

Jiang, H., R. Gomez Abal, X. Li, C. Meisenbichler, C. Ambrosch-Draxl and M. Scheffler: FHI-gap: A GW code based on the all-electron augmented plane wave method. Computer Physics Communications 184 (2), 348–366 (2013).

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Journal Article

Johnson, B., F. Girgsdies, G. Weinberg, D. Rosenthal, A. Knop-Gericke, R. Schlögl, T. Reier and P. Strasser: Suitability of Simplified (Ir,Ti)O_x Films for Characterization during Electrocatalytic Oxygen Evolution Reaction. The Journal of Physical Chemistry C 117 (48), 25443–25450 (2013).

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Journal Article

Kaichev, V.V., A.Y. Gladky, I.P. Prosvirin, A.A. Saraev, M. Hävecker, A. Knop-Gericke, R. Schlögl and V.I. Bukhtiyarov: In situ XPS study of self-sustained oscillations in catalytic oxidation of propane over nickel. Surface Science 609, 113–118 (2013).

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Journal Article

Kaluza, P.F.: Computation with phase oscillators: An oscillatory perceptron model. Neurocomputing 116, 127–131 (2013).

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Journal Article

Kampfrath, T., M. Battiato, P. Maldonado, G. Eilers, J. Nötzold, S.F. Maehrlein, V. Zbarsky, F. Freimuth, Y. Mokrousov, S. Blügel, M. Wolf, I. Radu , P.M. Oppeneer and M. Münzenberg: Terahertz spin current pulses controlled by magnetic heterostructures. Nature Nanotechnology 8 (4), 256–260 (2013).

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pre-print

Journal Article

Kampfrath, T., K. Tanaka and K.A. Nelson: Resonant and nonresonant control over matter and light by intense terahertz transients. Nature Photonics 7 (9), 680–690 (2013).

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Journal Article

Kandemir, T., F. Girgsdies, T.C. Hansen, K.-D. Liss, I. Kasatkin, E.L. Kunkes, G. Wowsnick, N. Jacobsen, R. Schlögl and M. Behrens: In Situ Study of Catalytic Processes: Neutron Diffraction of a Methanol Synthesis Catalyst at Industrially Relevant Pressure. Angewandte Chemie International Edition 52 (19), 5166–5170 (2013).

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Journal Article

Kandemir, T., F. Girgsdies, T.C. Hansen, K.-D. Liss, I. Kasatkin, E.L. Kunkes, G. Wowsnick, N. Jacobsen, R. Schlögl and M. Behrens: In-situ-Untersuchung von katalytischen Prozessen bei industriell relevanten Drücken: Neutronenbeugung an einem Methanolsynthesekatalysator. Angewandte Chemie 125 (19), 5271–5276 (2013).

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Journal Article

Kandemir, T., M.E. Schuster, A. Senyshyn, M. Behrens and R. Schlögl: The Haber–Bosch Process Revisited: On the Real Structure and Stability of “Ammonia Iron” under Working Condition. Angewandte Chemie International Edition 52 (48), 12723–12726 (2013).

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Journal Article

Kandemir, T., M.E. Schuster, A. Senyshyn, M. Behrens and R. Schlögl: Über die Realstruktur von “Ammoniakeisen” und ihre Stabilität während des Haber-Bosch-Verfahrens. Angewandte Chemie 125 (48), 12955–12959 (2013).

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Journal Article

Karslıoğlu, O., S. Xin, H. Kuhlenbeck and H.-J. Freund: Mo+TiO₂(110) Mixed Oxide Layer: Structure and Reactivity. Topics in Catalysis 56 (15-17), 1389–1403 (2013).

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Journal Article

Kendelewicz, T., S. Kaya, J.T. Newberg, H. Bluhm, N. Mulakaluri, W. Moritz, M. Scheffler, A. Nilsson, R. Pentcheva and G.E.J. Brown: X-ray Photoemission and Density Functional Theory Study of the Interaction of Water Vapor with the Fe₃O₄(001) Surface at Near-Ambient Conditions. The Journal of Physical Chemistry C 117 (6), 2719–2733 (2013).

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Journal Article

Kerpal, C., D.J. Harding, A.C. Hermes, G. Meijer, S.R. Mackenzie and A. Fielicke: Structures of Platinum Oxide Clusters in the Gas Phase. The Journal of Physical Chemistry A 117 (6), 1233–1239 (2013).

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Journal Article

Kerpal, C., D.J. Harding, J.T. Lyon, G. Meijer and A. Fielicke: N₂ Activation by Neutral Ruthenium Clusters. The Journal of Physical Chemistry C 117 (23), 12153–12158 (2013).

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Journal Article

Kerpal, C., D.J. Harding, D.M. Rayner and A. Fielicke: Small Platinum Cluster Hydrides in the Gas Phase. The Journal of Physical Chemistry A 117 (34), 8230–8237 (2013).

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Journal Article

Khavryuchenko, O., B. Frank, A. Trunschke, K. Hermann and R. Schlögl: Quantum-chemical investigation of hydrocarbon oxidative dehydrogenation over spin-active carbon catalyst clusters. The Journal of Physical Chemistry C 117 (12), 6225–6234 (2013).

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Journal Article

Kidambi, P.R., B.C. Bayer, R. Blume, Z.-J. Wang, C. Baehtz, R.S. Weatherup, M.G. Willinger, R. Schlögl and S. Hofmann: Observing Graphene Grow: Catalyst-Graphene Interactions during Scalable Graphene Growth on Polycrystalline Copper. Nano Letters 13 (10), 4769–4778 (2013).

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Journal Article

Kim, K.S., T.-H. Kim, A.L. Walter, T. Seyller, H.W. Yeom, E. Rotenberg and A. Bostwick: Visualizing Atomic-Scale Negative Differential Resistance in Bilayer Graphene. Physical Review Letters 110 (3), 036804 (2013).

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Journal Article

Kim, K.S., A.L. Walter, L. Moreschini, T. Seyller, K. Horn, E. Rotenberg and A. Bostwick: Coexisting massive and massless Dirac fermions in symmetry-broken bilayer graphene. Nature Materials 12 (10), 887–892 (2013).

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Journal Article

Kim, Y.S., S.H. Jeon, A. Bostwick, E. Rotenberg, P.N. Ross, A.L. Walter, Y.J. Chang, V.R. Stamenkovic, N.M. Markovic, T.W. Noh, S. Han and B.S. Mun: Role of preferential weak hybridization between the surface-state of a metal and the oxygen atom in the chemical adsorption mechanism. Physical Chemistry Chemical Physics 15 (43), 19019–19023 (2013).

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Journal Article

Kirste, M., H. Haak, G. Meijer and S.Y.T.van de Meerakker: A compact hexapole state-selector for NO radicals. Review of Scientific Instruments 84 (7), 073113 (2013).

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Journal Article

Korup, O., C.F. Goldsmith, G. Weinberg, M. Geske, T. Kandemir, R. Schlögl and R. Horn: Catalytic partial oxidation of methane on platinum investigated by spatial reactor profiles, spatially resolved spectroscopy, and microkinetic modeling. Journal of Catalysis 297, 1–16 (2013).

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