Publikationen des Fritz-Haber-Instituts (2001-)

Zeitschriftenartikel

Abufager, P.N., G. Zampieri, K. Reuter, M.L. Martiarena und 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).

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

supplementary-material

Zeitschriftenartikel

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

MPG.PuRe

supplementary-material

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

Arion, T., O. Takahashi, R. Püttner, V. Ulrich, S. Barth, T. Lischke, A.M. Bradshaw, M. Förstel und 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).

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

supplementary-material

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

Behafarid, F., S. Pandey, R.E. Diaz, E.A. Stach und 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).

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

Beret, E.C., M.van Wijk und 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).

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

Bhattacharya, S., S.V. Levchenko, L.M. Ghiringhelli und 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).

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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 und J. Geck: Femtosecond Dynamics of Momentum-Dependent Magnetic Excitations from Resonant Inelastic X-Ray Scattering in CaCu₂O₃. Physical Review Letters 112 (14), 147401 (2014).

MPG.PuRe

Zeitschriftenartikel

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 und 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).

MPG.PuRe

Zeitschriftenartikel

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 und D. Rolles: Imaging molecular structure through femtosecond photoelectron diffraction on aligned and oriented gas-phase molecules. Faraday Discussions 171, 57–80 (2014).

MPG.PuRe

Zeitschriftenartikel

Boscoboinik, A., X. Yu, S.K. Shaikhutdinov und 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).

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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 und 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).

MPG.PuRe

Zeitschriftenartikel

Bučar, K., M. Žitnik, A. Mihelič, F. Penent, P. Lablanquie, J. Palaudoux, L. Andrić, M. Braune und 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).

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

Busser, G.W., B. Mei, A. Pougin, J. Strunk, R. Gutkowski, W. Schuhmann, M.G. Willinger, R. Schlögl und 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).

MPG.PuRe

Zeitschriftenartikel

Calaza, F., M. Sterrer und 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).

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

Carrasco, J., W. Liu, A. Michaelides und 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).

MPG.PuRe

Zeitschriftenartikel

Carrero, C., M. Kauer, A. Dinse, T. Wolfram, N. Hamilton, A. Trunschke, R. Schlögl und 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).

MPG.PuRe

Zeitschriftenartikel

Carrero, C.A., R. Schlögl, I.E. Wachs und 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).

MPG.PuRe

Zeitschriftenartikel

Caruso, F., V. Atalla, X. Ren, A. Rubio, M. Scheffler und 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).

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

Chang, Y.-P., F. Filsinger, B.G. Sartakov und 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).

MPG.PuRe

pre-print

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

Chen, H., Y. Xie, G.-X. Zhang und 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).

MPG.PuRe

Zeitschriftenartikel

Cheng, L., C. Yin, F. Mehmood, B. Liu, J. Greeley, S. Lee, B. Lee, S. Seifert, R. Winans, D. Teschner, R. Schlögl, S. Vajda und 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).

MPG.PuRe

Zeitschriftenartikel

Cudazzo, P., M. Gatti und 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).

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

Cui, Y., X. Shao, S. Prada, L. Giordano, G. Pacchioni, H.-J. Freund und 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).

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe