Publications by the Fritz Haber Institute (2001-)

Journal Article

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

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Journal Article

Ahmadi, M., H. Mistry and 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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Journal Article

Alarcón Villaseca, S., S.V. Levchenko and 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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Journal Article

Almagro, I., P. Drzymała, K. Berent, C.I. Sainz-Díaz, M.G. Willinger, J. Bonarski and 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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Journal Article

Almagro, I., P. Drzymała, A.B. Rodríguez-Navarro, C.I. Sainz-Díaz, M.G. Willinger, J. Bonarski and 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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Journal Article

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

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Journal Article

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

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Journal Article

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

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Journal Article

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

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Journal Article

Atalla, V., I.Y. Zhang, O.T. Hofmann, X. Ren, P. Rinke and 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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Journal Article

Baghizadeh, A., J.M. Vieira, J.N. Gonçalves, M.G. Willinger, M.C. Ferro and 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

Journal Article

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

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Journal Article

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

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Journal Article

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 and 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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Journal Article

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 and 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

Journal Article

Beermann, V., M. Gocyla, E. Willinger, S. Rudi, M. Heggen, R.E. Dunin-Borkowski, M.G. Willinger and 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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Journal Article

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 and 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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Journal Article

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 and 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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Journal Article

Bhattacharya, A. and 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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Journal Article

Böckmann, H., S. Liu, J. Mielke, S. Gawinkowski, J. Waluk, L. Grill, M. Wolf and 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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Journal Article

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

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Journal Article

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 and 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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Journal Article

Büchner, C., L. Liu, S. Stuckenholz, K. Burson, L. Lichtenstein, M. Heyde, H.-J. Gao and 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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Journal Article

Büchner, C., Z.-J. Wang, K. Burson, M.G. Willinger, M. Heyde, R. Schlögl and 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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Journal Article

Bukas, V.J. and 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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Journal Article

Buller, S., M. Heise-Podleska, N. Pfänder, M.G. Willinger and 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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Journal Article

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

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Journal Article

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 and S. Hofmann: Controlling Catalyst Bulk Reservoir Effects for Monolayer Hexagonal Boron Nitride CVD. Nano Letters 16 (2), 1250–1261 (2016).

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Journal Article

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

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Journal Article

Casadei, M., X. Ren, P. Rinke, A. Rubio and 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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Journal Article

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

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Journal Article

Chen, P., M. Marianski and 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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Journal Article

Chibani, W., X. Ren, M. Scheffler and 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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Journal Article

Choi, Y., I. Sinev, H. Mistry, I. Zegkinoglou and 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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Journal Article

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 and J.W. Wells: Thermal migration of alloying agents in aluminium. Materials Research Express 3 (11), 116501 (2016).

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Journal Article

Cornu, D., J. Rocker, A. Gonchar, T. Risse and 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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Journal Article

De Marco, L., J.A. Fournier, M. Thämer, W. Carpenter and 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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Journal Article

Delmonde, M.V.F., L.F. Sallum, N. Perini, E.R. Gonzalez, R. Schlögl and 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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Journal Article

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

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Journal Article

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

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Journal Article

Dostert, K.-H., C. O'Brien, W. Liu, W. Riedel, A.A. Savara, A. Tkatchenko, S. Schauermann and 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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Journal Article

Dostert, K.-H., C. O'Brien, F. Mirabella, F. Ivars Barcelo and 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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Journal Article

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

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Journal Article

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

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Journal Article

Emmez, E., J.A. Boscoboinik, S. Tenney, P. Sutter, S.K. Shaikhutdinov and 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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Journal Article

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

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Journal Article

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

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Journal Article

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 and 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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Journal Article

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

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