Publications by the Fritz Haber Institute (2001-)

Journal Article

Abufager, P.N., G. Zampieri, K. Reuter, M.L. Martiarena and H.F. Busnengo: Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages. The Journal of Physical Chemistry C 118 (1), 290–297 (2014).

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Journal Article

Albareda Piquer, G., H. Appel, I. Franco, A. Abedi and A. Rubio: Correlated Electron-Nuclear Dynamics with Conditional Wave Functions. Physical Review Letters 113 (8), 083003 (2014).

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Journal Article

Aleksandrov, H.A., S.M. Kozlov, S. Schauermann, G.N. Vayssilov and K.M. Neyman: How Absorbed Hydrogen Affects the Catalytic Activity of Transition Metals. Angewandte Chemie International Edition 53 (49), 13371–13375 (2014).

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supplementary-material

Journal Article

Aleksandrov, H.A., S.M. Kozlov, S. Schauermann, G.N. Vayssilov and K.M. Neyman: How Absorbed Hydrogen Affects the Catalytic Activity of Transition Metals. Angewandte Chemie 126 (49), 13589–13593 (2014).

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supplementary-material

Journal Article

Amakawa, K., Y.V. Kolen’ko, R. Schlögl and A. Trunschke: The M1 Phase of MoVTeNbO as a Catalyst for Olefin Metathesis and Isomerization. ChemCatChem 6 (12), 3338–3341 (2014).

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Journal Article

Ambrosetti, A., A. Dario, R.A. DiStasio and A. Tkatchenko: Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems. The Journal of Physical Chemistry Letters 5 (5), 849–855 (2014).

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Journal Article

Ambrosetti, A., A. Reilly, R.A. DiStasio and A. Tkatchenko: Long-range correlation energy calculated from coupled atomic response functions. The Journal of Chemical Physics 140 (18), 18A508 (2014).

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Journal Article

Arion, T., O. Takahashi, R. Püttner, V. Ulrich, S. Barth, T. Lischke, A.M. Bradshaw, M. Förstel and U. Hergenhahn: Conformational and nuclear dynamics effects in molecular Auger spectra: fluorine core-hole decay in CF₄. Journal of Physics B 47 (12), 124033 (2014).

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Journal Article

Armbrüster, M., R. Schlögl and Y. Grin: Intermetallic compounds in heterogeneous catalysis - a quickly developing field. Science and Technology of Advanced Materials 15 (3), 034803 (2014).

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Journal Article

Arrigo, R., M.E. Schuster, S. Abate, S. Wrabetz, K. Amakawa, D. Teschner, M. Freni, G. Centi, S. Perathoner, M. Hävecker and R. Schlögl: Dynamics of Palladium on Nanocarbon in the Direct Synthesis of H₂O₂. ChemSusChem 7 (1), 179–194 (2014).

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supplementary-material

Journal Article

Asakura, K., H.-J. Freund and K. Fukutani: Special Issue on Surface Science. The Chemical Record 14 (5), 756–758 (2014).

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Journal Article

Bairamov, F.B., E.D. Poloskin, A.A. Kornev, A.L. Chernev, V.V. Toporov, M.V. Dubina, C. Röder, C. Sprung, H. Lipsanen and B.K. Bairamov: Resonant raman scattering in complexes of nc-Si/SiO₂ quantum dots and oligonucleotides. Technical Physics Letters 40 (11), 1035–1037 (2014).

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Journal Article

Barbiellini, B., J.N. Hancock, C. Monney, Y. Joly, G. Ghiringhelli, L. Braicovich and T. Schmitt: Inelastic x-ray scattering from valence electrons near absorption edges of FeTe and TiSe₂. Physical Review B 89 (23), 235138 (2014).

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Journal Article

Bayramov, F.B., E.D. Poloskin, A.A. Kornev, A.L. Chernev, V.V. Toporov, M.V. Dubina, C. Röder, C. Sprung, H. Lipsanen and B.H. Bairamov: Functionalization of nc-Si/SiO₂ semiconductor quantum dots by oligonucleotides. Semiconductors 48 (11), 1485–1489 (2014).

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Journal Article

Behafarid, F., J. Matos, S. Hong, L. Zhang, T.S. Rahman and B. Roldan Cuenya: Structural and Electronic Properties of Micellar Au Nanoparticles: Size and Ligand Effects. ACS Nano 8 (7), 6671–6681 (2014).

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Journal Article

Behafarid, F., S. Pandey, R.E. Diaz, E.A. Stach and B. Roldan Cuenya: An in situ transmission electron microscopy study of sintering and redispersion phenomena over size-selected metal nanoparticles: environmental effects. Physical Chemistry Chemical Physics 16 (34), 18176–18184 (2014).

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Journal Article

Behrens, M., T. Lunkenbein and R. Weihrich: Festkörperchemie 2013. Nachrichten aus der Chemie 62 (3), 251–263 (2014).

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Journal Article

Beret, E.C., M.van Wijk and L.M. Ghiringhelli: Reaction cycles and poisoning in catalysis by gold clusters: a thermodynamics approach. International Journal of Quantum Chemistry 114 (1), 57–65 (2014).

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Journal Article

Berger, D., A.J. Logsdail, H. Oberhofer, M.R. Farrow, C.R.A. Catlow, P. Sherwood, A.A. Sokol, V. Blum and K. Reuter: Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. The Journal of Chemical Physics 141 (2), 024105 (2014).

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Journal Article

Bhattacharya, S., S.V. Levchenko, L.M. Ghiringhelli and M. Scheffler: Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: benchmark of cascade genetic algorithms. New Journal of Physics 16 (12), 123016 (2014).

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Journal Article

Bi, W., Y. He, M.F. Cabral, H. Varela, J. Yang, R. Jiang and Q. Gao: Oscillatory electro-oxidation of thiosulfate on gold. Electrochimica Acta 133, 308–315 (2014).

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Journal Article

Bisogni, V., S. Kourtis, C. Monney, K. Zhou, R. Kraus, C. Sekar, V. Strocov, B. Büchner, J.van den Brink, L. Braicovich, T. Schmitt, M. Daghofer and J. Geck: Femtosecond Dynamics of Momentum-Dependent Magnetic Excitations from Resonant Inelastic X-Ray Scattering in CaCu₂O₃. Physical Review Letters 112 (14), 147401 (2014).

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Journal Article

Blume, R., P.R. Kidambi, B.C. Bayer, R.S. Weatherup, Z.-J. Wang, G. Weinberg, M.G. Willinger, M. Greiner, S. Hofmann, A. Knop-Gericke and R. Schlögl: The influence of intercalated oxygen on the properties of graphene on polycrystalline Cu under various environmental conditions. Physical Chemistry Chemical Physics 16 (47), 25989–26003 (2014).

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Journal Article

Boll, R., A. Rouzée, M. Adolph, D. Anielski , A. Aquila, S. Bari, C. Bomme, C. Bostedt, J.D. Bozek, H.N. Chapman, L. Christensen, R. Coffee, N. Coppola, S. De, P. Decleva, S.W. Epp , B. Erk, F. Filsinger, L. Foucar, T. Gorkhover, L. Gumprecht, A. Hömke, L. Holmegaard, P. Johnsson, J.S. Kienitz, T. Kierspel, F. Krasniqi, K.-U. Kühnel, J. Maurer, M. Messerschmidt, R. Moshammer, N.L.M. Müller, B. Rudek, E. Savelyev, I. Schlichting, C. Schmidt, F. Scholz, S. Schorb, J. Schulz, J. Seltmann, M. Stener, S. Stern, S. Techert, J. Thøgersen, S. Trippel, J. Viefhaus, M. Vrakking, H. Stapelfeldt, J. Küpper, J. Ullrich, A. Rudenko and D. Rolles: Imaging molecular structure through femtosecond photoelectron diffraction on aligned and oriented gas-phase molecules. Faraday Discussions 171, 57–80 (2014).

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Journal Article

Boscoboinik, A., X. Yu, S.K. Shaikhutdinov and H.-J. Freund: Preparation of an ordered ultra-thin aluminosilicate framework composed of hexagonal prisms forming a percolated network. Microporous and Mesoporous Materials 189, 91–96 (2014).

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Journal Article

Boscoboinik, J.A. and S.K. Shaikhutdinov: Exploring Zeolite Chemistry with the Tools of Surface Science: Challenges, Opportunities, and Limitations. Catalysis Letters 144 (12), 1987–1995 (2014).

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Journal Article

Böttcher, S., H. Vita and K. Horn: Reversible photon-induced oxidation of graphene by NO₂ adsorption. Surface Science 621, 117–122 (2014).

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Journal Article

Brehm, M.A., V. Huck, C. Aponte-Santamaría, T. Obser, S. Grässle, F. Oyen, U. Budde, S. Schneppenheim, C. Baldauf, F. Gräter, S.W. Schneider and R. Schneppenheim: von Willebrand disease type 2A phenotypes IIC, IID and IIE: A day in the life of shear-stressed mutant von Willebrand factor. Thrombosis and Haemostasis 112 (1), 96–108 (2014).

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Journal Article

Bučar, K., M. Žitnik, A. Mihelič, F. Penent, P. Lablanquie, J. Palaudoux, L. Andrić, M. Braune and R. Püttner: Quenching of the 2pnd ¹P^o doubly excited states of helium by a dc electric field. Physical Review A 90 (1), 013412 (2014).

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Journal Article

Büchner, C., L. Lichtenstein, S. Stuckenholz, M. Heyde, F. Ringleb, M. Sterrer, W. Kaden, L. Giordano, G. Pacchioni and H.-J. Freund: Adsorption of Au and Pd on Ruthenium-Supported Bilayer Silica. The Journal of Physical Chemistry C 118 (36), 20959–20969 (2014).

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Journal Article

Büchner, C., L. Lichtenstein, X. Yu, J.A. Boscoboinik, B. Yang, W. Kaden, M. Heyde, S.K. Shaikhutdinov, R. Włodarczyk, M. Sierka, J. Sauer and H.-J. Freund: Ultrathin Silica Films: The Atomic Structure of Two-Dimensional Crystals and Glasses. Chemistry - A European Journal 20 (30), 9176–9183 (2014).

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Journal Article

Büchner, C., P. Schlexer, L. Lichtenstein, S. Stuckenholz, M. Heyde and H.-J. Freund: Topological Investigation of Two-dimensional Amorphous Materials. Zeitschrift für physikalische Chemie 228 (4-5), 587–607 (2014).

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Journal Article

Busser, G.W., B. Mei, A. Pougin, J. Strunk, R. Gutkowski, W. Schuhmann, M.G. Willinger, R. Schlögl and M. Muhler: Photodeposition of Copper and Chromia on Gallium Oxide: The Role of Co-Catalysts in Photocatalytic Water Splitting. ChemSusChem 7 (4), 1030–1034 (2014).

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Journal Article

Calaza, F., M. Sterrer and H.-J. Freund: Surface chemistry of glycerol on Pd(111) as a model metal catalyst. Abstracts of Papers of the American Chemical Society 247, Catl 107 (2014).

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Journal Article

Carbogno, C., C.G. Levi, C.G.V. de Walle and M. Scheffler: Ferroelastic switching of doped zirconia: Modeling and understanding from first principles. Physical Review B 90 (14), 144109 (2014).

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Journal Article

Carrasco, J., W. Liu, A. Michaelides and A. Tkatchenko: Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces. The Journal of Chemical Physics 140 (8), 084704 (2014).

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Journal Article

Carrero, C., M. Kauer, A. Dinse, T. Wolfram, N. Hamilton, A. Trunschke, R. Schlögl and R. Schomäcker: High performance (VO_x)_n-(TiO_x)_m/SBA-15 catalysts for the oxidative dehydrogenation of propane. Catalysis Science & Technology 4 (3), 786–794 (2014).

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Journal Article

Carrero, C.A., R. Schlögl, I.E. Wachs and R. Schomäcker: Critical Literature Review of the Kinetics for the Oxidative Dehydrogenation of Propane over Well-Defined Supported Vanadium Oxide Catalysts. ACS Catalysis 4 (10), 3357–3380 (2014).

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Journal Article

Caruso, F., V. Atalla, X. Ren, A. Rubio, M. Scheffler and P. Rinke: First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory. Physical Review B 90 (8), 085141 (2014).

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Journal Article

Čechal, J., C.S. Kley, T. Kumagai, F. Schramm, M. Ruben, S. Stepanow and K. Kern: Convergent and divergent two-dimensional coordination networks formed through substrate-activated or quenched alkynyl ligation. Chemical Communications 50 (69), 9973–9976 (2014).

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Journal Article

Chang, Y.-P., F. Filsinger, B.G. Sartakov and J. Küpper: CMIstark: Python package for the Stark-effect calculation and symmetry classification of linear, symmetric and asymmetric top wavefunctions in dc electric fields. Computer Physics Communications 185 (1), 339–349 (2014).

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pre-print

Journal Article

Che, M. and G. Ertl: Helmut Knözinger (1935–2014). Angewandte Chemie International Edition 53 (40), 10579–10580 (2014).

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Journal Article

Che, M. and G. Ertl: Helmut Knözinger (1935–2014). Angewandte Chemie 126 (40), 10751–10752 (2014).

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Journal Article

Chen, H., Y. Xie, G.-X. Zhang and H.-T. Yu: A first-principles investigation of the stabilities and electronic properties of SrZrO₃(1 1 0) (1 × 1) polar terminations. Journal of Physics: Condensed Matter 26 (39), 395002 (2014).

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Journal Article

Cheng, L., C. Yin, F. Mehmood, B. Liu, J. Greeley, S. Lee, B. Lee, S. Seifert, R. Winans, D. Teschner, R. Schlögl, S. Vajda and L. Curtiss: Reaction Mechanism for Direct Propylene Epoxidation by Alumina-Supported Silver Aggregates: The Role of the Particle/Support Interface. ACS Catalysis 4 (1), 32–39 (2014).

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Journal Article

Cudazzo, P., M. Gatti and A. Rubio: Interplay between structure and electronic properties of layered transition-metal dichalcogenides: Comparing the loss function of 1T and 2H polymorphs. Physical Review B 90 (20), 205128 (2014).

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Journal Article

Cui, C., L. Gan, M. Neumann, M. Heggen, B. Roldan Cuenya and P. Strasser: Carbon Monoxide-Assisted Size Confinement of Bimetallic Alloy Nanoparticles. Journal of the American Chemical Society 136 (13), 4813–4816 (2014).

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Journal Article

Cui, Y., X. Shao, S. Prada, L. Giordano, G. Pacchioni, H.-J. Freund and N. Nilius: Surface defects and their impact on the electronic structure of Mo-doped CaO films: an STM and DFT study. Physical Chemistry Chemical Physics 16 (25), 12764–12772 (2014).

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Journal Article

Dávila, M.E., L. Xian, S. Cahangirov, A. Rubio and G. Le Lay: Germanene: a novel two-dimensional germanium allotrope akin to graphene and silicene. New Journal of Physics 16 (9), 095002 (2014).

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