Publikationen

Zeitschriftenartikel

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

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

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

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Kölbel, K., S. Warnke, J. Seo, G.von Helden, R. Moretti, J. Meiler, K. Pagel und 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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Kouvaris, N.E., M. Sebek, A.S. Mikhailov und I.Z. Kiss: Self-Organized Stationary Patterns in Networks of Bistable Chemical Reactions. Angewandte Chemie 128 (42), 13461–13465 (2016).

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

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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 und 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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Zeitschriftenartikel

Krautgasser, K., C. Panosetti, D. Palagin, K. Reuter und 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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Kubas, A., D. Berger, H. Oberhofer, D. Maganas, K. Reuter und 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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Kumagai, T., S. Liu, A. Shiotari, D.A. Baugh, S.K. Shaikhutdinov und 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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Kuzmin, D.A., I.V. Bychkov, V.G. Shavrov und 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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Ladenthin, J., T. Frederiksen, M. Persson, J.C. Sharp, S. Gawinkowski, J. Waluk und T. Kumagai: Force-induced tautomerization in a single molecule. Nature Chemistry 8 (10), 935–940 (2016).

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Larciprete, R., S. Colonna, F. Ronci, R. Flammini, P. Lacovig, N. Apostol, A. Politano, P. Feulner, D. Menzel und 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 und R. Schlögl: Preface: Surface analysis and dynamics. Catalysis Today 260, 1–2 (2016).

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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 und S. Cottenier: Reproducibility in density functional theory calculations of solids. Science 351 (6280), 1415–1423 (2016).

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

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

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Zeitschriftenartikel

Li, X., P. Claes, M. Härtelt, L. Lievens, E. Janssens und 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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Zeitschriftenartikel

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

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Zeitschriftenartikel

Li, X., T. Lunkenbein, V. Pfeifer, M. Jastak, P.K. Nielsen, F. Girgsdies, A. Knop-Gericke, F. Rosowski, R. Schlögl und 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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Li, X., T. Lunkenbein, V. Pfeifer, M. Jastak, P.K. Nielsen, F. Girgsdies, A. Knop-Gericke, F. Rosowski, R. Schlögl und 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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Zeitschriftenartikel

Lin, X., J. Noel, Q. Wang, J. Ma und 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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Zeitschriftenartikel

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 und M. Brehm: Von Willebrand factor is dimerized by protein disulfide isomerase. Blood 127 (9), 1183–1191 (2016).

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Zeitschriftenartikel

Liu, W., B. Schuler, Y. Xu, N. Moll, G. Meyer, L. Gross und 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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Liu, X., N. Fechler, M. Antonietti, M.G. Willinger und 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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Zeitschriftenartikel

Liu, X., J. Hermann und 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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Zeitschriftenartikel

Liu, Y., S. Müller, D. Berger, J. Jelic, K. Reuter, M. Tonigold, M. Sanchez-Sanchez und 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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Liu, Y., S. Müller, D. Berger, J. Jelic, K. Reuter, M. Tonigold, M. Sanchez-Sanchez und 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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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 und 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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Lorenzi, J.M., S. Matera und 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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Loutchko, D., D. Gonze und 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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Lubasch, M., J.I. Fuks, H. Appel, A. Rubio, J.I. Cirac und 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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Lukashuk, L., K. Föttinger, E. Kolar, C. Rameshan, D. Teschner, M. Hävecker, A. Knop-Gericke, N. Yigit, H. Li, E. McDermott, M. Stöger-Pollach und 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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Lunkenbein, T., F. Girgsdies, T. Kandemir, N. Thomas, M. Behrens, R. Schlögl und 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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Lunkenbein, T., F. Girgsdies, T. Kandemir, N. Thomas, M. Behrens, R. Schlögl und 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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Luo, Y., S. Alarcón Villaseca, M. Friedrich, D. Teschner, A. Knop-Gericke und 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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Lupan, O., V. Cretu, V. Postica, M. Ahmadi, B. Roldan Cuenya, L. Chow, I. Tiginyanu, B. Viana, T. Pauporté und 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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Zeitschriftenartikel

Macías-Sánchez, E., A.G. Checa und 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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Maganas, D., A. Trunschke, R. Schlögl und 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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Marianski, M., A. Supady, T. Ingram, M. Schneider und 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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Marichy, C., G. Ercolano, G. Caputo, M.G. Willinger, D. Jones, J. Roziere, N. Pinna und 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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Masa, J., S. Barwe, C. Andronescu, I. Sinev, A. Ruff, K. Jayaramulu, K. Elumeeva, B. Konkena, B. Roldan Cuenya und 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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Maurer, R.J., W. Liu, I. Poltavskyi, T. Stecher, H. Oberhofer, K. Reuter, K. Reuter und 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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Maurer, R.J., V.G. Ruiz Lopez, J.C. Cisnéros, W. Liu, N. Ferri, K. Reuter und 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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Mayr, L., X.-R. Shi, N. Köpfle, C.A. Milligan, D.Y. Zemlyanov, A. Knop-Gericke, M. Hävecker, B. Klötzer und 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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Mazheika, A. und 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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