Publications

Journal Article

Klemm, H., G. Peschel, E. Madej, A. Fuhrich, M. Timm, D. Menzel, T. Schmidt and H.-J. Freund: Preparation of silica films on Ru(0001): A LEEM/PEEM study. Surface Science 643, 45–51 (2016).

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Journal Article

Klues, M., P. Jerabek, T. Breuer, M. Oehzelt, K. Hermann, R. Berger and G. Witte: Understanding the F 1s NEXAFS Dichroism in Fluorinated Organic Semiconductors. The Journal of Physical Chemistry C 120 (23), 12693–12705 (2016).

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Journal Article

Klyushin, A., R. Arrigo, Y. Yi, Z. Xie, M. Hävecker, A.V. Bukhtiyarov, I.P. Prosvirin, V.I. Bukhtiyarov, A. Knop-Gericke and R. Schlögl: Are Au Nanoparticles on Oxygen-Free Supports Catalytically Active? Topics in Catalysis 59 (5-7), 469–477 (2016).

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Journal Article

Klyushin, A., M. Greiner, X. Huang, T. Lunkenbein, X. Li, O. Timpe, M. Friedrich, M. Hävecker, A. Knop-Gericke and R. Schlögl: Is Nanostructuring Sufficient To Get Catalytically Active Au? ACS Catalysis 6 (5), 3372–3380 (2016).

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Journal Article

Kölbel, K., S. Warnke, J. Seo, G.von Helden, R. Moretti, J. Meiler, K. Pagel and A. Sinz: Conformational Shift of a β-Hairpin Peptide upon Complex Formation with an Oligo–proline Peptide Studied by Mass Spectrometry. ChemistrySelect 1 (13), 3651–3656 (2016).

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Journal Article

Kouvaris, N.E., M. Sebek, A.S. Mikhailov and I.Z. Kiss: Self-Organized Stationary Patterns in Networks of Bistable Chemical Reactions. Angewandte Chemie 128 (42), 13461–13465 (2016).

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Journal Article

Kouvaris, N.E., M. Sebek, A.S. Mikhailov and I.Z. Kiss: Self-Organized Stationary Patterns in Networks of Bistable Chemical Reactions. Angewandte Chemie International Edition 55 (42), 13267–13270 (2016).

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Journal Article

Koyano, Y., H. Kitahata and A.S. Mikhailov: Hydrodynamic collective effects of active proteins in biological membranes. Physical Review E 94 (2), 022416 (2016).

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Journal Article

Kozmenkova, A.Y., E.Y. Kataev, A.I. Belova, M. Amati, L. Gregoratti, J. Velasco Vélez, A. Knop-Gericke, B. Senkovsky, D.V. Vyalikh, D.M. Itkis, Y. Shao-Horn and L.V. Yashina: Tuning surface chemistry of TiC electrodes for lithium-air batteries. Chemistry of Materials 26 (22), 8248–8255 (2016).

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Journal Article

Krautgasser, K., C. Panosetti, D. Palagin, K. Reuter and R.J. Maurer: Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates. The Journal of Chemical Physics 145 (8), 084117 (2016).

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Journal Article

Kubas, A., D. Berger, H. Oberhofer, D. Maganas, K. Reuter and F. Neese: Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO₂(110). The Journal of Physical Chemistry Letters 7 (20), 4207–4212 (2016).

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Journal Article

Kumagai, T., S. Liu, A. Shiotari, D.A. Baugh, S.K. Shaikhutdinov and M. Wolf: Local electronic structure, work function, and line defect dynamics of ultrathin epitaxial ZnO layers on a Ag(1 1 1) surface. Journal of Physics: Condensed Matter 28 (49), 494003 (2016).

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Journal Article

Kuzmin, D.A., I.V. Bychkov, V.G. Shavrov and V. Temnov: Giant Faraday Rotation of High-Order Plasmonic Modes in Graphene-Covered Nanowires. Nano Letters 16 (7), 4391–4395 (2016).

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Journal Article

Ladenthin, J., T. Frederiksen, M. Persson, J.C. Sharp, S. Gawinkowski, J. Waluk and T. Kumagai: Force-induced tautomerization in a single molecule. Nature Chemistry 8 (10), 935–940 (2016).

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Journal Article

Larciprete, R., S. Colonna, F. Ronci, R. Flammini, P. Lacovig, N. Apostol, A. Politano, P. Feulner, D. Menzel and S. Lizzit: Self-Assembly of Graphene Nanoblisters Sealed to a Bare Metal Surface. Nano Letters 16 (3), 1808–1817 (2016).

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Lee, J., M. Eiswirth and R. Schlögl: Preface: Surface analysis and dynamics. Catalysis Today 260, 1–2 (2016).

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Journal Article

Lejaeghere, K., G. Bihlmayer, T. Björkman, P. Blaha, S. Blügel, V. Blum, D. Caliste, I.E. Castelli, S.J. Clark, A.D. Corso, S. de Gironcoli, T. Deutsch, J.K. Dewhurst, I. Di Marco, C. Draxl, M. Dułak, O. Eriksson, J.A. Flores-Livas, K.F. Garrity, L. Genovese, P. Giannozzi, M. Giantomassi, S. Goedecker, X. Gonze, O. Grånäs, E.K.U. Gross, A. Gulans, F. Gygi, D.R. Hamann, P.J. Hasnip, N.A.W. Holzwarth, D. Iuşan, D.B. Jochym, F. Jollet, D. Jones, G. Kresse, K. Koepernik, E. Küçükbenli, Y.O. Kvashnin, I.L.M. Locht, S. Lubeck, M. Marsman, N. Marzari, U. Nitzsche, L. Nordström, T. Ozaki, L. Paulatto, C.J. Pickard, W. Poelmans, M.I.J. Probert, K. Refson, M. Richter, G.-M. Rignanese, S. Saha, M. Scheffler, M. Schlipf, K. Schwarz, S. Sharma, F. Tavazza, P. Thunström, A. Tkatchenko, M. Torrent, D. Vanderbilt, M.J. van Setten, V. Van Speybroeck, J.M. Wills, J.R. Yates, G.-X. Zhang and S. Cottenier: Reproducibility in density functional theory calculations of solids. Science 351 (6280), 1415–1423 (2016).

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Journal Article

Lévesque, P.L., H. Marchetto, T. Schmidt, F.C. Maier, H.-J. Freund and E. Umbach: Correlation Between Substrate Morphology and the Initial Stages of Epitaxial Organic Growth: PTCDA/Ag(111). The Journal of Physical Chemistry C 120 (34), 19271–19279 (2016).

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Journal Article

Lewandowski, M., I. Groot, Z.-H. Qin, T. Ossowski, T. Pabisiak, A. Kiejna, A. Pavlovska, S.K. Shaikhutdinov, H.-J. Freund and E. Bauer: Nanoscale Patterns on Polar Oxide Surfaces. Chemistry of Materials 28 (20), 7433–7443 (2016).

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Journal Article

Li, L., J.C. Snyder, I.M. Pelaschier, J. Huang, U.N. Niranjan, P. Duncan, M. Rupp, K.-R. Müller and K. Burke: Understanding machine-learned density functionals. International Journal of Quantum Chemistry 116 (11), 819–833 (2016).

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Journal Article

Li, X., P. Claes, M. Härtelt, L. Lievens, E. Janssens and A. Fielicke: Structural determination of niobium-doped silicon clusters by far-infrared spectroscopy and theory. Physical Chemistry Chemical Physics 18 (8), 6291–6300 (2016).

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Journal Article

Li, X., T. Lunkenbein, J. Kröhnert, V. Pfeifer, F. Girgsdies, F. Rosowski, R. Schlögl and A. Trunschke: Hydrothermal synthesis of bi-functional nanostructured manganese tungstate catalysts for selective oxidation. Faraday Discussions 188, 99–113 (2016).

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Journal Article

Li, X., T. Lunkenbein, V. Pfeifer, M. Jastak, P.K. Nielsen, F. Girgsdies, A. Knop-Gericke, F. Rosowski, R. Schlögl and A. Trunschke: Selective Alkane Oxidation by Manganese Oxide: Site Isolation of MnO_x Chains at the Surface of MnWO₄ Nanorods. Angewandte Chemie International Edition 55 (12), 4092–4096 (2016).

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Journal Article

Li, X., T. Lunkenbein, V. Pfeifer, M. Jastak, P.K. Nielsen, F. Girgsdies, A. Knop-Gericke, F. Rosowski, R. Schlögl and A. Trunschke: Selektive Alkanoxidation an Manganoxid: isolierte, kettenförmige MnO_x-Zentren an der Oberfläche von MnWO₄-Nanostäbchen. Angewandte Chemie 128 (12), 4161–4165 (2016).

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Journal Article

Lin, X., J. Noel, Q. Wang, J. Ma and J.N. Onuchic: Lowered pH Leads to Fusion Peptide Release and a Highly Dynamic Intermediate of Influenza Hemagglutinin. The Journal of Physical Chemistry B 120 (36), 9654–9660 (2016).

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Journal Article

Lippok, S., K. Kolsek, A. Löf, D. Eggert, W. Vanderlinden, J.P. Müller, G. König, T. Obser, K. Röhrs, S. Schneppenheim, U. Budde, C. Baldauf, C. Aponte-Santamaría, F. Gräter, R. Schneppenheim, J.O. Rädler and M. Brehm: Von Willebrand factor is dimerized by protein disulfide isomerase. Blood 127 (9), 1183–1191 (2016).

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Journal Article

Liu, W., B. Schuler, Y. Xu, N. Moll, G. Meyer, L. Gross and A. Tkatchenko: Identical Binding Energies and Work Functions for Distinct Adsorption Structures: Olympicenes on the Cu(111) Surface. The Journal of Physical Chemistry Letters 7 (6), 1022–1027 (2016).

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Journal Article

Liu, X., N. Fechler, M. Antonietti, M.G. Willinger and R. Schlögl: Synthesis of novel 2-d carbon materials: sp² carbon nanoribbon packing to form well-defined nanosheets. Materials Horizons 3 (3), 214–219 (2016).

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Journal Article

Liu, X., J. Hermann and A. Tkatchenko: Communication: Many-body stabilization of non-covalent interactions: Structure, stability, and mechanics of Ag₃Co(CN)₆ framework. The Journal of Chemical Physics 145 (24), 241101 (2016).

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Journal Article

Liu, Y., S. Müller, D. Berger, J. Jelic, K. Reuter, M. Tonigold, M. Sanchez-Sanchez and J.A. Lercher: Formation Mechanism of the First Carbon–Carbon Bond and the First Olefin in the Methanol Conversion into Hydrocarbons. Angewandte Chemie International Edition 55 (19), 5723–5726 (2016).

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Journal Article

Liu, Y., S. Müller, D. Berger, J. Jelic, K. Reuter, M. Tonigold, M. Sanchez-Sanchez and J.A. Lercher: Formation Mechanism of the First Carbon–Carbon Bond and the First Olefin in the Methanol Conversion into Hydrocarbons. Angewandte Chemie 128 (19), 5817–5820 (2016).

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Journal Article

Lloyd, J.A., A.C. Papageorgiou, S. Fischer, S.C. Oh, Ö. Saǧlam, K. Diller, D.A. Duncan, F. Allegretti, F. Klappenberger, M. Stöhr, R.J. Maurer, K. Reuter, J. Reichert and J.V. Barth: Dynamics of Spatially Confined Bisphenol A Trimers in a Unimolecular Network on Ag(111). Nano Letters 16 (3), 1884–1889 (2016).

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Journal Article

Lorenzi, J.M., S. Matera and K. Reuter: Synergistic Inhibition of Oxide Formation in Oxidation Catalysis: A First-Principles Kinetic Monte Carlo Study of NO + CO Oxidation at Pd(100). ACS Catalysis 6 (8), 5191–5197 (2016).

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Journal Article

Loutchko, D., D. Gonze and A.S. Mikhailov: Single-Molecule Stochastic Analysis of Channeling Enzyme Tryptophan Synthase. The Journal of Physical Chemistry B 120 (9), 2179–2186 (2016).

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Journal Article

Lubasch, M., J.I. Fuks, H. Appel, A. Rubio, J.I. Cirac and M.-C. Bañuls: Systematic construction of density functionals based on matrix product state computations. New Journal of Physics 18 (8), 083039 (2016).

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Journal Article

Lukashuk, L., K. Föttinger, E. Kolar, C. Rameshan, D. Teschner, M. Hävecker, A. Knop-Gericke, N. Yigit, H. Li, E. McDermott, M. Stöger-Pollach and G. Rupprechter: Operando XAS and NAP-XPS studies of preferential CO oxidation on Co₃O₄ and CeO₂-Co₃O₄ catalysts. Journal of Catalysis 344, 1–15 (2016).

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Journal Article

Lunkenbein, T., F. Girgsdies, T. Kandemir, N. Thomas, M. Behrens, R. Schlögl and E. Frei: Bridging the Time Gap: A Copper/Zinc Oxide/Aluminum Oxide Catalyst for Methanol Synthesis Studied under Industrially Relevant Conditions and Time Scales. Angewandte Chemie International Edition 55 (41), 12708–12712 (2016).

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Journal Article

Lunkenbein, T., F. Girgsdies, T. Kandemir, N. Thomas, M. Behrens, R. Schlögl and E. Frei: Bridging the Time Gap: A Copper/Zinc Oxide/Aluminum Oxide Catalyst for Methanol Synthesis Studied under Industrially Relevant Conditions and Time Scales. Angewandte Chemie 128 (41), 12900–12904 (2016).

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Journal Article

Luo, Y., S. Alarcón Villaseca, M. Friedrich, D. Teschner, A. Knop-Gericke and M. Armbrüster: Addressing electronic effects in the semi-hydrogenation of ethyne by InPd₂ and intermetallic Ga-Pd compounds. Journal of Catalysis 338, 265–272 (2016).

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Journal Article

Lupan, O., V. Cretu, V. Postica, M. Ahmadi, B. Roldan Cuenya, L. Chow, I. Tiginyanu, B. Viana, T. Pauporté and R. Adelung: Silver-doped zinc oxide single nanowire multifunctional nanosensor with a significant enhancement in response. Sensors and Actuators B 223, 893–903 (2016).

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Journal Article

Macías-Sánchez, E., A.G. Checa and M.G. Willinger: The Transport System of Nacre Components through the Surface Membrane of Gastropods. Key Engineering Materials 672, 103–112 (2016).

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Journal Article

Maganas, D., A. Trunschke, R. Schlögl and F. Neese: A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry. Faraday Discussion 188, 181–197 (2016).

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Journal Article

Marianski, M., A. Supady, T. Ingram, M. Schneider and C. Baldauf: Assessing the Accuracy of Across-the-Scale Methods for Predicting Carbohydrate Conformational Energies for the Examples of Glucose and α-Maltose. Journal of Chemical Theory and Computation 12 (12), 6157–6168 (2016).

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Journal Article

Marichy, C., G. Ercolano, G. Caputo, M.G. Willinger, D. Jones, J. Roziere, N. Pinna and S. Cavaliere: ALD SnO₂ protective decoration enhances the durability of a Pt based electrocatalyst. Journal of Materials Chemistry A 4 (3), 969–975 (2016).

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Journal Article

Masa, J., S. Barwe, C. Andronescu, I. Sinev, A. Ruff, K. Jayaramulu, K. Elumeeva, B. Konkena, B. Roldan Cuenya and W. Schuhmann: Low Overpotential Water Splitting Using Cobalt–Cobalt Phosphide Nanoparticles Supported on Nickel Foam. ACS Energy Letters 1 (6), 1192–1198 (2016).

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Journal Article

Maurer, R.J., W. Liu, I. Poltavskyi, T. Stecher, H. Oberhofer, K. Reuter, K. Reuter and A. Tkatchenko: Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111). Physical Review Letters 116 (14), 146101 (2016).

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Journal Article

Maurer, R.J., V.G. Ruiz Lopez, J.C. Cisnéros, W. Liu, N. Ferri, K. Reuter and A. Tkatchenko: Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory. Progress in Surface Science 91 (2), 72–100 (2016).

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Journal Article

Mayr, L., X.-R. Shi, N. Köpfle, C.A. Milligan, D.Y. Zemlyanov, A. Knop-Gericke, M. Hävecker, B. Klötzer and S. Penner: Chemical vapor deposition-prepared sub-nanometer Zr clusters on Pd surfaces: promotion of methane dry reforming. Physical Chemistry Chemical Physics 18 (46), 31586–31599 (2016).

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Journal Article

Mazheika, A. and S.V. Levchenko: Ni Substitutional Defects in Bulk and at the (001) Surface of MgO from First-Principles Calculations. The Journal of Physical Chemistry C 120 (47), 26934–26944 (2016).

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