Zeitschriftenartikel (356)
2012
Zeitschriftenartikel
Reilly, A. und : Erratum: "Modeling crystal growth from solution with molecular dynamics simulations: Approaches to transition rate constants" [J. Chem. Phys. 136, 034704 (2012)]. The Journal of Chemical Physics 137, 059901 (2012).
Zeitschriftenartikel
Ren, X., P. Rinke, V. Blum, J. Wieferink, A. Tkatchenko, A.G. Sanfilippo, K. Reuter und M. Scheffler: Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions. New Journal of Physics 14 (5), 053020 (2012).
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Ren, X., P. Rinke, und M. Scheffler: Random-phase approximation and its applications in computational chemistry and materials science. Journal of Materials Science 47 (21), 7447–7471 (2012).
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, P.S. Kirchmann und : Ultrafast dynamics of occupied quantum well states in Pb/Si(111). New Journal of Physics 14 (2), 023047 (2012).
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Rinke, P., , , , , , M. Scheffler und : First-Principles Optical Spectra for F Centers in MgO. Physical Review Letters 108 (12), 126404 (2012).
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Rocha, T., A. Knop-Gericke und R. Schlögl: Comment on “Strongly-Bound Oxygen Species on Silver Surfaces: A Molybdenum Oxide Contamination?”. The Journal of Physical Chemistry C 116 (20), 11408–11409 (2012).
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Rocha, T., A. Oestereich, , M. Hävecker, , G. Weinberg, , A. Knop-Gericke und R. Schlögl: The silver–oxygen system in catalysis: new insights by near ambient pressure X-ray photoelectron spectroscopy. Physical Chemistry Chemical Physics 14 (13), 4554–4564 (2012).
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Roldan Cuenya, B., , , , , , , , , , und : Size-dependent evolution of the atomic vibrational density of states and thermodynamic properties of isolated Fe nanoparticles. Physical Review B 86 (16), 165406 (2012).
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, D.J. Harding, A. Fielicke und : Probing the structures of neutral boron clusters using infrared/vacuum ultraviolet two color ionization: B11, B16, and B17. The Journal of Chemical Physics 137 (1), 014317 (2012).
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Rosenthal, D., , R. Wagner, , , , R. Schlögl und : Surface Investigation of Intermetallic PdGa(1̅ 1̅ 1̅). Langmuir 28 (17), 6848–6856 (2012).
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Rubano, A., L. Braun, M. Wolf und T. Kampfrath: Mid-infrared time-domain ellipsometry: Application to Nb-doped SrTiO3. Applied Physics Letters 101 (8), 081103 (2012).
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, , , , , , , , , , , , , , , , , , , , , , , , , , F. Filsinger, und : Multiphoton Ionization of Xenon at the LCLS Free-Electron Laser. Journal of Physics: Conference Series 388 (2), 022022 (2012).
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, , , , , , , , , , , , , F. Filsinger, , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , und : Ultra-efficient ionization of heavy atoms by intense X-ray free-electron laser pulses. Nature Photonics 6 (12), 858–865 (2012).
Zeitschriftenartikel
Ruiz, V.G., W. Liu, , M. Scheffler und A. Tkatchenko: Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems. Physical Review Letters 108 (14), 146103 (2012).
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, A. Tkatchenko, und : Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning. Physical Review Letters 108 (5), 058301 (2012).
Zeitschriftenartikel
, A. Tkatchenko, und : Reply to Comment on "Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning". Physical Review Letters 109 (5), 059802 (2012).
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, , , , M.G. Willinger, und : Microwave-assisted coating of carbon nanostructures with titanium dioxide for the catalytic dehydration of D-xylose into furfural. RSC Advances 3 (8), 2595–2603 (2012).
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, und K. Reuter: First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs. Catalysis Science & Technology 2 (10), 2010–2024 (2012).
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Sala, A., H. Marchetto, Z.-H. Qin, S.K. Shaikhutdinov, T. Schmidt und H.-J. Freund: Defects and inhomogeneities in Fe3O4(111) thin film growth on Pt(111). Physical Review B 86 (15), 155430 (2012).
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Sanchez Sanchez, M., F. Girgsdies, M. Jastak, P. Kube, R. Schlögl und A. Trunschke: Aiding the Self-Assembly of Supramolecular Polyoxometalates under Hydrothermal Conditions To Give Precursors of Complex Functional Oxides. Angewandte Chemie International Edition 51 (29), 7194–7197 (2012).
Zeitschriftenartikel
Sanchez Sanchez, M., F. Girgsdies, M. Jastak, P. Kube, R. Schlögl und A. Trunschke: Aiding the Self-Assembly of Supramolecular Polyoxometalates under Hydrothermal Conditions To Give Precursors of Complex Functional Oxides. Angewandte Chemie 124 (29), 7306–7309 (2012).
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Saywell, A., , und L. Grill: Polymerization on Stepped Surfaces: Alignment of Polymers and Identification of Catalytic Sites. Angewandte Chemie International Edition 51 (21), 5096–5100 (2012).
Zeitschriftenartikel
Saywell, A., , und L. Grill: Polymerization on Stepped Surfaces: Alignment of Polymers and Identification of Catalytic Sites. Angewandte Chemie 124 (21), 5186–5190 (2012).
Zeitschriftenartikel
, , , , , M. Hävecker, A. Knop-Gericke, , und : Platinum Nanoparticles on Gallium Nitride Surfaces: Effect of Semiconductor Doping on Nanoparticle Reactivity. Journal of the American Chemical Society 134 (30), 12528–12535 (2012).
Zeitschriftenartikel
, , und A. Tkatchenko: Phase transition between cubic and monoclinic polymorphs of the tetracyanoethylene crystal: the role of temperature and kinetics. Crystengcomm (14), 4656–4663 (2012).
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Schlögl, R.: Die Energiewende: eine Herausforderung für die Chemie. Nachrichten aus der Chemie 60 (6), 621–621 (2012).
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Schlögl, R.: Die Chemie als wissenschaftliche Grundlage der Energiewende. Jahrbuch / Max-Planck-Gesellschaft 5732343 (2012).
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, , R. Schlögl und D.S. Su: Ammonia as a possible element in an energy infrastructure: catalysts for ammonia decomposition. Energy & Environmental Science 5, 6278–6289 (2012).
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Schwarz, H., R. Schlögl und R. Horn: Radical detection in harsh environments by means of laser-induced fluorescence using a single bidirectional optical fiber. Applied Physics B 109 (1), 19–26 (2012).
Zeitschriftenartikel
, , und H. Kuhlenbeck: Surface termination of an ultrathin V₂O₃-film on Au(111) studied via ion beam triangulation. Surface science 606 (9-10), L41–L44 (2012).
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, , und L. Grill: Island formation and manipulation of prochiral azobenzene derivatives on Au(111). Journal of Physics: Condensed Matter 24 (35), 354013 (2012).
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Shaikhutdinov, S.K. und H.-J. Freund: Ultrathin Oxide Films on Metal Supports: Structure-Reactivity Relations. Annual Review of Physical Chemistry 63, 619–633 (2012).
Zeitschriftenartikel
Shao, L., B.S. Zhang, W. Zhang, D. Teschner, F. Girgsdies, R. Schlögl und D.S. Su: Improved Selectivity by Stabilizing and Exposing Active Phases on Supported Pd Nanoparticles in Acetylene-Selective Hydrogenation. Chemistry-a European Journal 18 (47), 14962–14966 (2012).
Zeitschriftenartikel
Shao, X., Y. Cui, W.-D. Schneider, N. Nilius und H.-J. Freund: Growth of Two-Dimensional Lithium Islands on CaO(001) Thin Films. The Journal of Physical Chemistry C 116 (33), 17980–17984 (2012).
Zeitschriftenartikel
Shao, X., N. Nilius und H.-J. Freund: Li/Mo codoping of CaO films: A means to tailor the equilibrium shape of Au deposits. Journal of the American Chemical Society 134 (5), 2532–2534 (2012).
Zeitschriftenartikel
Shao, X., N. Nilius und H.-J. Freund: Crossover from two- to three-dimensional gold particle shapes on CaO films of different thicknesses. Physical Review B 85 (11), 115444 (2012).
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Shimada, T., , M. Wolf und T. Kampfrath: Maximizing the amplitude of coherent phonons with shaped laser pulses. Journal of Applied Physics 112 (11), 113103 (2012).
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, , N. Pfänder, , und : Formation Mechanism of Silver Nanoparticles Stabilized in Glassy Matrices. Journal of the American Chemical Society 134 (45), 18824–18833 (2012).
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Simon, G.H., M. Heyde und H.-J. Freund: Imaging and manipulation of adatoms on an alumina surface by noncontact atomic force microscopy. Journal of Physics: Condensed Matter 24 (8), 084007 (2012).
Zeitschriftenartikel
, K. Hansen, und : Multi-task learning for pKa prediction. Journal of Computer-Aided Molecular Design 26 (7), 883–895 (2012).
Zeitschriftenartikel
, , , , , P.S. Kirchmann und : Ultrafast Optical Excitation of a Persistent Surface-State Population in the Topological Insulator Bi2Se3. Physical Review Letters 108 (11), 117403 (2012).
Zeitschriftenartikel
, , , , , N. Pfänder, , , und : Bismuth Hexagons: Facile Mass Synthesis, Stability and Applications. ChemPhysChem 13 (8), 2162–2169 (2012).
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Stähler, J., und M. Wolf: Dynamics and Reactivity of Trapped Electrons on Supported Ice Crystallites. Accounts of Chemical Research 45 (1), 131–138 (2012).
Zeitschriftenartikel
Stavale, F., N. Nilius und H.-J. Freund: Probing the luminescence of single Eu2O3 nano-islands on MgO(001) with scanning tunneling microscopy. Applied Physics Letters 101 (1), 013109 (2012).
Zeitschriftenartikel
Stavale, F., N. Nilius und H.-J. Freund: Cathodoluminescence of near-surface centres in Cr-doped MgO(001) thin films probed by scanning tunnelling microscopy. New Journal of Physics 14 (3), 033006 (2012).
Zeitschriftenartikel
Stavale, F., L. Pascua, N. Nilius und H.-J. Freund: From embedded nanoislands to thin films: Topographic and optical properties of europium oxide on MgO(001) films. Physical Review B 86 (8), 085448 (2012).
Zeitschriftenartikel
Stavale, F., X. Shao, N. Nilius, H.-J. Freund, , und : Donor Characteristics of Transition-Metal-Doped Oxides: Cr-Doped MgO versus Mo-Doped CaO. Journal of the American Chemical Society 134 (28), 11380–11383 (2012).
Zeitschriftenartikel
Su, D.S., und : Catalysis on nano-carbon materials: Going where to? Catalysis today 186 (1), 1–6 (2012).