Fritz Haber Institute of the Max Planck Society

Publications by the Fritz Haber Institute (2001-)

Journal Article (316)

2013

Journal Article

Abate, S., M. Freni, R. Arrigo, M.E. Schuster, S. Perathoner and G. Centi: On the Nature of Selective Palladium-Based Nanoparticles on Nitrogen-Doped Carbon Nanotubes for the Direct Synthesis of H₂O₂. ChemCatChem: heterogeneous & homogeneous & bio-catalysis 5 (7), 1899–1905 (2013).

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Journal Article

Agrawal, P., A. Tkatchenko and L. Kronik: Pair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned Range-Separated Hybrid Functional. Journal of Chemical Theory and Computation 9 (8), 3473–3478 (2013).

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Journal Article

Ahmadi, M., F. Behafarid, C. Cui, P. Strasser and B. Roldan Cuenya: Long-Range Segregation Phenomena in Shape-Selected Bimetallic Nanoparticles: Chemical State Effects. ACS Nano 7 (10), 9195–9204 (2013).

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Journal Article

Aleksandrov, H.A., F. Viñes, W. Ludwig, S. Schauermann and K.M. Neyman: Tuning the Surface Chemistry of Pd by Atomic C and H: A Microscopic Picture. Chemistry-a European Journal 19 (4), 1335–1345 (2013).

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Journal Article

Amakawa, K., Y.V. Kolen’ko, A. Villa, M.E. Schuster, L.-I. Csepei, G. Weinberg, S. Wrabetz, R.N. d'Alnoncourt, F. Girgsdies, L. Prati, R. Schlögl and A. Trunschke: Multifunctionality of Crystalline MoV(TeNb) M1 Oxide Catalysts in Selective Oxidation of Propane and Benzyl Alcohol. ACS Catalysis 3 (6), 1103–1113 (2013).

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Journal Article

Amakawa, K., L. Sun, C. Guo, M. Hävecker, P. Kube, I.E. Wachs, S. Lwin, A.I. Frenkel, A. Patlolla, K. Hermann, R. Schlögl and A. Trunschke: How Strain Affects the Reactivity of Surface Metal Oxide Catalysts. Angewandte Chemie International Edition 52 (51), 13553–13557 (2013).

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supplementary-material

Journal Article

Amakawa, K., L. Sun, C. Guo, M. Hävecker, P. Kube, I.E. Wachs, S. Lwin, A.I. Frenkel, A. Patlolla, K. Hermann, R. Schlögl and A. Trunschke: Der Einfluss von strukturellen Spannungen auf die Reaktivität von getragenen Metalloxidkatalysatoren. Angewandte Chemie 125 (51), 13796–13800 (2013).

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Journal Article

Ambrosetti, A., F. Ancilotto and P.L. Silvestrelli: van der Waals-Corrected Ab Initio Study of Water Ice–Graphite Interaction. The Journal of Physical Chemistry C 117 (1), 321–325 (2013).

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Journal Article

Armbrüster, M., M. Behrens, B. Engendahl, M. Oezaslan, M. Rose and C. Sprung: German Catalysis, Celebrated in Weimar. ChemCatChem: heterogeneous & homogeneous & bio-catalysis 5 (6), 1297–1298 (2013).

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Journal Article

Armbrüster, M., M. Behrens, K. Föttinger, M. Friedrich, É. Gaudry, S.K. Matam and H.R. Sharma: The Intermetallic Compound ZnPd and its Role in Methanol Steam Reforming. Catalysis reviews: science and engineering 55 (3), 289–367 (2013).

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Journal Article

Arrigo, R., M. Hävecker, M.E. Schuster, C. Ranjan, E. Stotz, A. Knop-Gericke and R. Schlögl: In Situ Study of the Gas-Phase Electrolysis of Water on Platinum by NAP-XPS. Angewandte Chemie International Edition 52 (44), 11660–11664 (2013).

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Journal Article

Arrigo, R., M. Hävecker, M.E. Schuster, C. Ranjan, E. Stotz, A. Knop-Gericke and R. Schlögl: In-situ-Studie der Gasphasen-Wasserelektrolyse auf Platin mittels NAP-XPS. Angewandte Chemie 125 (44), 11874–11879 (2013).

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Journal Article

Artyushkova, K., B. Kiefer, B. Halevi, A. Knop-Gericke, R. Schlögl and P. Atanassov: Density functional theory calculations of XPS binding energy shift for nitrogen-containing graphene-like structures. Chemical Communications 49 (25), 2539–2541 (2013).

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Journal Article

Atalla, V., M. Yoon, F. Caruso, P. Rinke and M. Scheffler: Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach. Physical Review B 88 (16), 165122 (2013).

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publisher-version

Journal Article

Atsumi, Y., S. Hata and H. Nakao: Phase ordering in coupled noisy bistable systems on scale-free networks. Physical Review E 88 (5), 052806 (2013).

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publisher-version

Journal Article

Attaccalite, C., L. Wirtz, A. Marini and A. Rubio: Efficient Gate-tunable light-emitting device made of defective boron nitride nanotubes: from ultraviolet to the visible. Scientific Reports 3, 2698 (2013).

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publisher-version

Journal Article

Avigo, I., R. Cortés, L. Rettig, S. Thirupathaiah, H.S. Jeevan, P. Gegenwart, T. Wolf, M. Ligges, M. Wolf, J. Fink and U. Bovensiepen: Coherent excitations and electron–phonon coupling in Ba/EuFe₂As₂ compounds investigated by femtosecond time- and angle-resolved photoemission spectroscopy. Journal of Physics: Condensed Matter 25 (9), 094003 (2013).

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Journal Article

Badino, M. and B. Friedrich: Much Polyphony but Little Harmony: Otto Sackur's Groping for a Quantum Theory of Gases. Physics in Perspective 15 (3), 295–319 (2013).

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Journal Article

Baldauf, C., K. Pagel, S. Warnke, G.von Helden, B. Koksch, V. Blum and M. Scheffler: How Cations Change Peptide Structure. Chemistry-a European Journal 19 (34), 11224–11234 (2013).

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Journal Article

Barbosa, R.L., V. Papaefthimiou, Y.T. Law, D. Teschner, M. Hävecker, A. Knop-Gericke, R. Zapf, G. Kolb, R. Schlögl and S. Zafeiratos: Methanol Steam Reforming over Indium-Promoted Pt/Al₂O₃ Catalyst: Nature of the Active Surface. The Journal of Physical Chemistry C 117 (12), 6143–6150 (2013).

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Journal Article

Bayer, B.C., C. Castellarin-Cudia, R. Blume, S.A. Steiner, C. Ducati, D. Chu, A. Goldoni, A. Knop-Gericke, R. Schlögl, C. Cepek, J. Robertson and S. Hofmann: Tantalum-oxide catalysed chemical vapour deposition of single- and multi-walled carbon nanotubes. RSC Advances 3 (12), 4086–4092 (2013).

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publisher-version

Journal Article

Behafarid, F. and B. Roldan Cuenya: Towards the Understanding of Sintering Phenomena at the Nanoscale: Geometric and Environmental Effects. Topics in Catalysis 56 (15-17), 1542–1559 (2013).

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Journal Article

Behrens, M., G. Lolli, N. Muratova, I. Kasatkin, M. Hävecker, R. Naumann d'Alnoncourt, O. Storcheva, K. Köhler, M. Muhler and R. Schlögl: The effect of Al-doping on ZnO nanoparticles applied as catalyst support. Physical Chemistry Chemical Physics 15 (5), 1374–1381 (2013).

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publisher-version

Journal Article

Behrens, M. and R. Schlögl: How to Prepare a Good Cu/ZnO Catalyst or the Role of Solid State Chemistry for the Synthesis of Nanostructured Catalysts. Zeitschrift für anorganische und allgemeine Chemie 639 (15), 2683–2695 (2013).

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Journal Article

Behrens, M., S. Zander, P. Kurr, N. Jacobsen, J. Senker, G. Koch, T. Ressler, R.W. Fischer and R. Schlögl: Performance Improvement of Nano-Catalysts by Promoter-Induced Defects in the Support Material: Methanol Synthesis over Cu/ZnO:Al. Journal of the American Chemical Society 135 (16), 6061–6068 (2013).

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Journal Article

Benedetti, S., F. Stavale, S. Valeri, C. Noguera, H.-J. Freund, J. Goniakowski and N. Nilius: Steering the Growth of Metal Ad-particles via Interface Interactions Between a MgO Thin Film and a Mo Support. Advanced Functional Materials 23 (1), 75–80 (2013).

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Journal Article

Beye, M., T. Anniyev, R. Coffee, M. Dell’Angela, A. Föhlisch, J. Gladh, T. Katayama, S. Kaya, O. Krupin, A. Møgelhøj, A. Nilsson, D. Nordlund, J.K. Nørskov, H. Öberg, H. Ogasawara, L.G.M. Pettersson, W.F. Schlotter, J.A. Sellberg, F. Sorgenfrei, J.J. Turner, M. Wolf, W. Wurth and H. Öström: Selective Ultrafast Probing of Transient Hot Chemisorbed and Precursor States of CO on Ru(0001). Physical Review Letters 110 (18), 186101 (2013).

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publisher-version

Journal Article

Bhattacharya, S., S.V. Levchenko, L.M. Ghiringhelli and M. Scheffler: Stability and metastability of clusters in a reactive atmosphere: Theoretical evidence for unexpected stoichiometries of Mg_MO_x. Physical Review Letters 111 (13), 135501 (2013).

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Journal Article

Blomberg, S., M.J. Hoffmann, J. Gustafson, N.M. Martin, V.R. Fernandes, A. Borg, Z. Liu, R. Chang, S. Matera, K. Reuter and E. Lundgren: In Situ X-Ray Photoelectron Spectroscopy of Model Catalysts: At the Edge of the Gap. Physical Review Letters 110 (11), 117601 (2013).

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Journal Article

Blum, V., M. Rossi and M. Scheffler: Konformation und Dynamik von Polypeptidketten aus ersten Prinzipien der Quantenmechanik. Jahrbuch / Max-Planck-Gesellschaft 7291695 (2013).

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Journal Article

Boscoboinik, A., X. Yu, B. Yang, S.K. Shaikhutdinov and H.-J. Freund: Building blocks of zeolites on an aluminosilicate ultra-thin film. Microporous and Mesoporous Materials 165, 158–162 (2013).

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Journal Article

Boscoboinik, J.A., X. Yu, E. Emmez, B. Yang, S.K. Shaikhutdinov, F.D. Fischer, J. Sauer and H.-J. Freund: Interaction of Probe Molecules with Bridging Hydroxyls of Two-Dimensional Zeolites: A Surface Science Approach. The Journal of Physical Chemistry C 117 (26), 13547–13556 (2013).

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Journal Article

Bothschafter, E., A. Paarmann, N. Karpowicz, E.S. Zijlstra, M.E. Garcia, F. Krausz, R. Kienberger and R. Ernstorfer: Interband excitation and carrier relaxation as displacive driving force for coherent phonons. EPJ Web of Conferences 41, 04021 (2013).

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publisher-version

Journal Article

Bothschafter, E.M., A. Paarmann, E.S. Zijlstra, N. Karpowicz, M.E. Garcia, R. Kienberger and R. Ernstorfer: Ultrafast Evolution of the Excited-State Potential Energy Surface of TiO₂ Single Crystals Induced by Carrier Cooling. Physical Review Letters 110 (6), 067402 (2013).

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publisher-version

Journal Article

Bowlan, J., D.J. Harding, J. Jalink, A. Kirilyuk, G. Meijer and A. Fielicke: Communication: Structure of Magnetic Lanthanide Clusters from Far-IR Spectroscopy: Tb_n⁺ (n = 5-9). The Journal of Chemical Physics 138 (3), 031102 (2013).

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Journal Article

Bradshaw, A.M. and T. Hamacher: Nuclear fusion and the helium supply problem. Fusion Engineering and Design 88 (9-10), 2694–2697 (2013).

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Journal Article

Bradshaw, A.M., B. Reuter and T. Hamacher: The potential scarcity of rare elements for the Energiewende. Green: The International Journal of Sustainable Energy Conversion and Storage 3 (2), 93–111 (2013).

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publisher-version

Journal Article

Brown, M.A., A.B. Redondo, M. Sterrer, B. Winter, G. Pacchioni, Z. Abbas and J. van Bokhoven: Measure of Surface Potential at the Aqueous-Oxide Nanoparticle Interface by XPS from a Liquid Microjet. Nano Letters 13 (11), 5403–5407 (2013).

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Journal Article

Bukas, V.J., J. Meyer, M. Alducin and K. Reuter: Ready, Set and no Action: A Static Perspective on Potential Energy Surfaces commonly used in Gas-Surface Dynamics. Zeitschrift für Physikalische Chemie 227, 1523–1542 (2013).

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Journal Article

Bürker, C., N. Ferri, A. Tkatchenko, A. Gerlach, J. Niederhausen, T. Hosokai, S. Duhm, J. Zegenhagen, N. Koch and F. Schreiber: Exploring the bonding of large hydrocarbons on noble metals: Diindoperylene on Cu(111), Ag(111), and Au(111). Physical Review B 87 (16), 165443 (2013).

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publisher-version

Journal Article

Cabral, M.F., R. Nagao, E. Sitta, M. Eiswirth and H. Varela: Mechanistic aspects of the linear stabilization of non-stationary electrochemical oscillations. Physical Chemistry Chemical Physics 15 (5), 1437–1442 (2013).

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publisher-version

Journal Article

Carrasco, E., A. Aumer, J.F. Gomes , Y. Fujimori and M. Sterrer: Vibrational spectroscopic observation of ice dewetting on MgO(001). Chemical Communications 49 (39), 4355–4357 (2013).

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Journal Article

Caruso, F., P. Rinke, X. Ren, A. Rubio and M. Scheffler: Self-consistent GW: an all-electron implementation with localized basis functions. Physical Review B 88 (7), 075105 (2013).

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Journal Article

Caruso, F., D. Rohr, M. Hellgren, X. Ren, P. Rinke, A. Rubio and M. Scheffler: Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory. Physical Review Letters 110 (14), 146403 (2013).

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Journal Article

Chang, J.Y., L. Moreschini, A. Bostwick, G.A. Gaines, Y.S. Kim, A.L. Walter, B. Freelon, A. Tebano, K. Horn and E. Rotenberg: Layer-by-Layer Evolution of a Two-Dimensional Electron Gas Near an Oxide Interface. Physical Review Letters 111 (12), 126401 (2013).

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Journal Article

Chang, Y.J., G. Khalsa, L. Moreschini, A.L. Walter, A. Bostwick, K. Horn, A.H. MacDonald and E. Rotenberg: Uniaxial strain induced band splitting in semiconducting SrTiO₃. Physical Review B 87 (11), 115212 (2013).

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Journal Article

Checa, A.G., J.T. Bonarski, M.G. Willinger, M. Faryna, K. Berent, B. Kania, A. González-Segura, C.M. Pina, J. Pospiech and A. Morawiec: Crystallographic orientation inhomogeneity and crystal splitting in biogenic calcite. Journal of the Royal Society Interface 10 (86), 20130425 (2013).

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Journal Article

Cho, Y., S.K. Min, J. Yun, W.Y. Kim, A. Tkatchenko and K.S. Kim: Noncovalent Interactions of DNA Bases with Naphthalene and Graphene. Journal of Chemical Theory and Computation 9 (4), 2090–2096 (2013).

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Journal Article

Chow, L., O. Lupan, G. Chai, H. Khallaf, L.K. Ono, B. Roldan Cuenya, I. Tiginyanu, V.V. Ursaki, V. Sontea and A. Schulte: Synthesis and characterization of Cu-doped ZnO one-dimensional structures for miniaturized sensor applications with faster response. Sensors and Actuators A 189, 399–408 (2013).

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Journal Article

Claes, P., V.T. Ngan, M. Härtelt, J.T. Lyon, A. Fielicke, M.T. Nguyen, P. Lievens and E. Janssens: The structures of neutral transition metal doped silicon clusters, Si_nX (n = 6−9; X = V, Mn). The Journal of Chemical Physics 138 (19), 194301 (2013).

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