Publikationen des Fritz-Haber-Instituts (2001-)

Zeitschriftenartikel

Ahmadi, M., F. Behafarid und B. Roldan Cuenya: Size-dependent adhesion energy of shape-selected Pd and Pt nanoparticles. Nanoscale 8 (22), 11635–11641 (2016).

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Zeitschriftenartikel

Ahmadi, M., H. Mistry und B. Roldan Cuenya: Tailoring the Catalytic Properties of Metal Nanoparticles via Support Interactions. The Journal of Physical Chemistry Letters 7 (17), 3519–3533 (2016).

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Zeitschriftenartikel

Alarcón Villaseca, S., S.V. Levchenko und M. Armbrüster: CO adsorption on the GaPd(̄1̄1̄1) surface: a comparative DFT study using different functionals. Physical Chemistry Chemical Physics 18 (21), 14390–14400 (2016).

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Zeitschriftenartikel

Almagro, I., P. Drzymała, K. Berent, C.I. Sainz-Díaz, M.G. Willinger, J. Bonarski und A.G. Checa: New Crystallographic Relationships in Biogenic Aragonite: The Crossed-Lamellar Microstructures of Mollusks. Crystal Growth & Design 16 (4), 2083–2093 (2016).

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Zeitschriftenartikel

Almagro, I., P. Drzymała, A.B. Rodríguez-Navarro, C.I. Sainz-Díaz, M.G. Willinger, J. Bonarski und A. Checa: Crystallography and textural aspects of crossed lamellar layers in Arcidae (Bivalvia, Mollusca) shells. Key Engineering Materials 672, 60–70 (2016).

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Zeitschriftenartikel

Ambrosetti, A., N. Ferri, R.A. DiStasio und A. Tkatchenko: Wavelike Charge Density Fluctuations and van der Waals Interactions at the Nanoscale. Science 351 (6278), 1171–1176 (2016).

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Zeitschriftenartikel

Andersen, M., A.J. Medford, J.K. Nørskov und K. Reuter: Analyzing the Case for Bifunctional Catalysis. Angewandte Chemie 128 (17), 5296–5300 (2016).

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Zeitschriftenartikel

Andersen, M., A.J. Medford, J.K. Nørskov und K. Reuter: Analyzing the Case for Bifunctional Catalysis. Angewandte Chemie International Edition 55 (17), 5210–5214 (2016).

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Zeitschriftenartikel

Arrigo, R., M.E. Schuster, S. Abate, G. Giorgianni, G. Centi, S. Perathoner, S. Wrabetz, V. Pfeifer, M. Antonietti und R. Schlögl: Pd supported on Carbon Nitride Boosts the Direct Hydrogen Peroxide Synthesis. ACS Catalysis 6 (10), 6959–6966 (2016).

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Zeitschriftenartikel

Atalla, V., I.Y. Zhang, O.T. Hofmann, X. Ren, P. Rinke und M. Scheffler: Enforcing the linear behavior of the total energy with hybrid functionals: Implications for charge transfer, interaction energies, and the random-phase approximation. Physical Review B 94 (3), 035140 (2016).

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Zeitschriftenartikel

Baghizadeh, A., J.M. Vieira, J.N. Gonçalves, M.G. Willinger, M.C. Ferro und V.S. Amaral: Nanodomains Coupled to Ferroelectric Domains Induced by Lattice Distortion in Self-Doped LuMn_xO_3±δ Hexagonal Ceramics. The Journal of Physical Chemistry C 120 (38), 21897–21904 (2016).

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supplementary-material

Zeitschriftenartikel

Baierl, S., M. Hohenleutner, T. Kampfrath, A.K. Zvezdin, A.V. Kimel, R. Huber und R.V. Mikhaylovskiy: Nonlinear spin control by terahertz-driven anisotropy fields. Nature Photonics 10 (11), 715–718 (2016).

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Zeitschriftenartikel

Baierl, S., J.H. Mentink, M. Hohenleutner, L. Braun, T.-M. Do, C. Lange, A. Sell, M. Fiebig, G. Woltersdorf, T. Kampfrath und R. Huber: Terahertz-Driven Nonlinear Spin Response of Antiferromagnetic Nickel Oxide. Physical Review Letters 117 (19), 197201 (2016).

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Zeitschriftenartikel

Bare, S.R., A. Knop-Gericke, D. Teschner, M. Hävecker, R. Blume, T. Rocha, R. Schlögl, A.S.Y. Chan, N. Blackwell, M.E. Charochak, R.ter Veen und H. Brongersma: Surface Analysis of Zeolites: An XPS, Variable Kinetic Energy XPS, and Low Energy Ion Scattering Study. Surface Science 648, 376–382 (2016).

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Zeitschriftenartikel

Bayer, B.C., D.A. Bosworth, F.B. Michaelis, R. Blume, G. Habler, R. Abart, R.S. Weatherup, P.R. Kidambi, J.J. Baumberg, A. Knop-Gericke, R. Schlögl, C. Baehtz, Z.H. Barber, J.C. Meyer und S. Hofmann: In Situ Observations of Phase Transitions in Metastable Nickel (Carbide)/Carbon Nanocomposites. The Journal of Physical Chemistry C 120 (39), 22571–22584 (2016).

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supplementary-material

Zeitschriftenartikel

Beermann, V., M. Gocyla, E. Willinger, S. Rudi, M. Heggen, R.E. Dunin-Borkowski, M.G. Willinger und P. Strasser: Rh-Doped Pt–Ni Octahedral Nanoparticles: Understanding the Correlation between Elemental Distribution, Oxygen Reduction Reaction, and Shape Stability. Nano Letters 16 (3), 1719–1725 (2016).

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Zeitschriftenartikel

Bertoni, R., C. Nicholson, L. Waldecker, H. Hübener, C. Monney, U. De Giovannini, M. Puppin, M. Hoesch, E. Springate, R.T. Chapman, C. Cacho, M. Wolf, A. Rubio und R. Ernstorfer: Generation and Evolution of Spin-, Valley-, and Layer-Polarized Excited Carriers in Inversion-Symmetric WSe₂. Physical Review Letters 117 (27), 277201 (2016).

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Zeitschriftenartikel

Beye, M., H. Öberg, H. Xin, G.L. Dakovski, M. Dell’Angela, A. Föhlisch, J. Gladh, M. Hantschmann, F. Hieke, S. Kaya, D. Kühn, J. LaRue, G. Mercurio, M.P. Minitti, A. Mitra, S.P. Moeller, M.L. Ng, A. Nilsson, D. Nordlund, J. Nørskov, H. Öström, H. Ogasawara, M. Persson, W.F. Schlotter, J.A. Sellberg, M. Wolf, F. Abild-Pedersen, L.G.M. Pettersson und W. Wurth: Chemical Bond Activation Observed with an X-ray Laser. The Journal of Physical Chemistry Letters 7 (18), 3647–3651 (2016).

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Zeitschriftenartikel

Bhattacharya, A. und S. Bhattacharya: Unraveling the role of vacancies in the potentially promising thermoelectric clathrates Ba₈Zn_xGe_46−x−y□_y. Physical Review B 94 (9), 094305 (2016).

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Zeitschriftenartikel

Böckmann, H., S. Liu, J. Mielke, S. Gawinkowski, J. Waluk, L. Grill, M. Wolf und T. Kumagai: Direct Observation of Photoinduced Tautomerization in Single Molecules at a Metal Surface. Nano Letters 16 (2), 1034–1041 (2016).

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Zeitschriftenartikel

Braun, L., G. Mussler, A. Hruban, M. Konczykowski, T. Schumann, M. Wolf, M. Münzenberg, L. Perfetti und T. Kampfrath: Ultrafast photocurrents at the surface of the three-dimensional topological insulator Bi₂Se₃. Nature Communications 7, 13259 (2016).

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Zeitschriftenartikel

Braune, M., G. Hartmann, M. Ilchen, A. Knie, T. Lischke, A. Reinköster, A. Meißner, S. Deinert, L. Glaser, O. Al-Dossary, A. Ehresmann, A.S. Kheifets und J. Viefhaus: Electron angular distributions of noble gases in sequential two-photon double ionization. Journal of Modern Optics 63 (4), 324–333 (2016).

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Zeitschriftenartikel

Büchner, C., L. Liu, S. Stuckenholz, K. Burson, L. Lichtenstein, M. Heyde, H.-J. Gao und H.-J. Freund: Building block analysis of 2D amorphous networks reveals medium range correlation. Journal of Non-Crystalline Solids 435, 40–47 (2016).

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Zeitschriftenartikel

Büchner, C., Z.-J. Wang, K. Burson, M.G. Willinger, M. Heyde, R. Schlögl und H.-J. Freund: A Large-Area Transferable Wide Band Gap 2D Silicon Dioxide Layer. ACS Nano 10 (8), 7982–7989 (2016).

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Zeitschriftenartikel

Bukas, V.J. und K. Reuter: Hot Adatom Diffusion Following Oxygen Dissociation on Pd(100) and Pd(111): A First-Principles Study of the Equilibration Dynamics of Exothermic Surface Reactions. Physical Review Letters 117 (14), 146101 (2016).

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Zeitschriftenartikel

Buller, S., M. Heise-Podleska, N. Pfänder, M.G. Willinger und R. Schlögl: Carbon nanotubes as conducting support for potential Mn-oxide electrocatalysts: Influences of pre-treatment procedures. Journal of Energy Chemistry 25 (2), 265–271 (2016).

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Zeitschriftenartikel

Burson, K., L. Gura, B. Kell, C. Büchner, A. Lewandowski, M. Heyde und H.-J. Freund: Resolving Amorphous Solid-Liquid Interfaces by Atomic Force Microscopy. Applied Physics Letters 108 (20), 201602 (2016).

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Zeitschriftenartikel

Caneva, S., R.S. Weatherup, B.C. Bayer, R. Blume, A. Cabrero-Vilatela, P. Braeuninger-Weimer, M.-B. Martin, R. Wang, C. Baehtz, R. Schlögl, J.C. Meyer und S. Hofmann: Controlling Catalyst Bulk Reservoir Effects for Monolayer Hexagonal Boron Nitride CVD. Nano Letters 16 (2), 1250–1261 (2016).

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Zeitschriftenartikel

Capdevila-Cortada, M., G. Vilé, D. Teschner, J. Pérez-Ramírez und N. López: Reactivity descriptors for ceria in catalysis. Applied Catalysis B 197, 299–312 (2016).

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Zeitschriftenartikel

Casadei, M., X. Ren, P. Rinke, A. Rubio und M. Scheffler: Density functional theory study of the α−γ phase transition in cerium: Role of electron correlation and f-orbital localization. Physical Review B 93 (7), 075153 (2016).

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Zeitschriftenartikel

Chattopadhyaya, M. und M.M. Alam: A Theoretical Study of One- and Two-Photon Activity of D-Luciferin. Computation 4 (4), 43 (2016).

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Zeitschriftenartikel

Chen, P., M. Marianski und C. Baldauf: H-Bond Isomerization in Crystalline Cellulose III_I: Proton Hopping versus Hydroxyl Flip-Flop. ACS Macro Letters 5 (1), 50–54 (2016).

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Zeitschriftenartikel

Chibani, W., X. Ren, M. Scheffler und P. Rinke: Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept. Physical Review B 93 (16), 165106 (2016).

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Zeitschriftenartikel

Choi, Y., I. Sinev, H. Mistry, I. Zegkinoglou und B. Roldan Cuenya: Probing the Dynamic Structure and Chemical State of Au Nanocatalysts during the Electrochemical Oxidation of 2-Propanol. ACS Catalysis 6 (5), 3396–3403 (2016).

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Zeitschriftenartikel

Cooil, S.P., E.A. Mørtsell, F. Mazzola, M. Jorge, S. Wenner, M.T. Edmonds, L. Thomsen, H. Klemm, G. Peschel, A. Fuhrich, M. Prieto, T. Schmidt, J.A. Miwa, R. Holmestad und J.W. Wells: Thermal migration of alloying agents in aluminium. Materials Research Express 3 (11), 116501 (2016).

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Zeitschriftenartikel

Cornu, D., J. Rocker, A. Gonchar, T. Risse und H.-J. Freund: Location of Trapped Electron Centers in the Bulk of Epitaxial MgO(001) Films Grown on Mo(001) Using in situ W-band Electron Paramagnetic Resonance Spectroscopy. Physical Review Letters 117 (1), 016801 (2016).

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Zeitschriftenartikel

De Marco, L., J.A. Fournier, M. Thämer, W. Carpenter und A. Tokmakoff: Anharmonic exciton dynamics and energy dissipation in liquid water from two-dimensional infrared spectroscopy. The Journal of Chemical Physics 145 (9), 094501 (2016).

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Zeitschriftenartikel

Delmonde, M.V.F., L.F. Sallum, N. Perini, E.R. Gonzalez, R. Schlögl und H. Varela: Electrocatalytic Efficiency of the Oxidation of Small Organic Molecules under Oscillatory Regime. The Journal of Physical Chemistry C 120 (39), 22365–22374 (2016).

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Zeitschriftenartikel

Dimitrov, T., H. Appel, J.I. Fuks und A. Rubio: Exact maps in density functional theory for lattice models. New Journal of Physics 18 (8), 083004 (2016).

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Zeitschriftenartikel

Dogan, B., J. Schneider und K. Reuter: In silico dissolution rates of pharmaceutical ingredients. Chemical Physics Letters 662, 52–55 (2016).

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Zeitschriftenartikel

Dostert, K.-H., C. O'Brien, W. Liu, W. Riedel, A.A. Savara, A. Tkatchenko, S. Schauermann und H.-J. Freund: Adsorption of isophorone and trimethyl-cyclohexanone on Pd(111): A combination of infrared reflection absorption spectroscopy and density functional theory studies. Surface Science 650, 149–160 (2016).

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Zeitschriftenartikel

Dostert, K.-H., C. O'Brien, F. Mirabella, F. Ivars Barcelo und S. Schauermann: Adsorption of acrolein, propanal, and allyl alcohol on Pd(111): a combined infrared reflection–absorption spectroscopy and temperature programmed desorption study. Physical Chemistry Chemical Physics 18 (20), 13960–13973 (2016).

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Zeitschriftenartikel

Doyle, J.M., B. Friedrich und E. Narevicius: Physics and Chemistry with Cold Molecules. ChemPhysChem 17 (22), 3581–3582 (2016).

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Zeitschriftenartikel

Du, X.-L., Z. Jiang, D.S. Su und J.-Q. Wang: Research Progress on the Indirect Hydrogenation of Carbon Dioxide to Methanol. ChemSusChem 9 (4), 322–332 (2016).

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Zeitschriftenartikel

Emmez, E., J.A. Boscoboinik, S. Tenney, P. Sutter, S.K. Shaikhutdinov und H.-J. Freund: Oxidation of the Ru(0001) surface covered by weakly bound, ultrathin silicate films. Surface Science 646, 19–25 (2016).

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Zeitschriftenartikel

Ertl, G. und B. Friedrich: Fritz Stern (1926–2016). Angewandte Chemie International Edition 55 (33), 9470–9471 (2016).

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Zeitschriftenartikel

Ertl, G. und B. Friedrich: Fritz Stern (1926–2016). Angewandte Chemie 128 (33), 9620–9621 (2016).

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Zeitschriftenartikel

Fagiani, M.R., H. Knorke, T.K. Esser, N. Heine, C.T. Wolke, S. Gewinner, W. Schöllkopf, M.-P. Gaigeot, R. Spezia, M.A. Johnson und K.R. Asmis: Gas phase vibrational spectroscopy of the protonated water pentamer: the role of isomers and nuclear quantum effects. Physical Chemistry Chemical Physics 18 (38), 26743–26754 (2016).

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Zeitschriftenartikel

Fechler, N., N.P. Zussblatt, R. Rothe, R. Schlögl, M.G. Willinger, B.F. Chmelka und M. Antonietti: Eutectic Syntheses of Graphitic Carbon with High Pyrazinic Nitrogen Content. Advanced Materials 28 (6), 1287–1294 (2016).

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