Publications

Journal Article

Marom, N., X. Ren, J.E. Moussa, J.R. Chelikowsky and L. Kronik: Electronic structure of copper phthalocyanine from G₀W₀ calculations. Physical Review B 84 (19), 195143 (2011).

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Marom, N., A. Tkatchenko, S. Kapishnikov, L. Kronik and L. Leiserowitz: Structure and Formation of Synthetic Hemozoin: Insights From First-Principles Calculations. Crystal Growth & Design 11 (8), 3332–3341 (2011).

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Marom, N., A. Tkatchenko, M. Rossi, V. Gobre, O. Hod, M. Scheffler and L. Kronik: Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals. Journal of Chemical Theory and Computation 7 (12), 3944–3951 (2011).

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Journal Article

Matera, S., H. Meskine and K. Reuter: Adlayer inhomogeneity without lateral interactions: Rationalizing correlation effects in CO oxidation at RuO2(110) with first-principles kinetic Monte Carlo. The Journal of Chemical Physics 134, 064713 (2011).

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Maurer, R.J. and K. Reuter: Assessing computationally efficient isomerization dynamics: ΔSCF density-functional theory study of azobenzene molecular switching. The Journal of Chemical Physics 135 (22), 224303 (2011).

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McInroy, A.R., A.H.H. Uhl, T. Lear , T.M. Klapötke, S.K. Shaikhutdinov, S. Schauermann, G. Rupprechter, H.-J. Freund and D. Lennon: Morphological and chemical influences on alumina-supported palladium catalysts active for the gas phase hydrogenation of crotonaldehyde. The Journal of Chemical Physics 134, 214704–1-214704–15 (2011).

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Meek, S.A., M. Parsons, G. Heyne, V. Platschkowski, H. Haak, G. Meijer and A. Osterwalder: A traveling wave decelerator for neutral polar molecules. Review of scientific instruments 82 (9), 093108 (2011).

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Journal Article

Meek, S.A., G. Santambrogio, B.G. Sartakov, H. Conrad and G. Meijer: Suppression of non-adiabatic losses of molecules from chip-based microtraps. Physical Review. A 83 (3), 033413 (2011).

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Journal Article

Melnikov, A., I. Razdolski, T.O. Wehling, E.T. Papaioannou, V. Roddatis, P. Fumagalli, O. Aktsipetrov, A.I. Lichtenstein and U. Bovensiepen: Ultrafast Transport of Laser-Excited Spin-Polarized Carriers in Au/Fe/MgO(001). Physical Review Letters 107 (7), 076601 (2011).

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Meyer, J. and K. Reuter: Electron–hole pairs during the adsorption dynamics of O₂ on Pd(100): exciting or not? New Journal of Physics 13, 085010 (2011).

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Meyer, M., M. Bertin, U. Bovensiepen, D. Wegkamp, M. Krenz and M. Wolf: Ultrafast Dynamics at the Na/D₂O/Cu(111) Interface: Electron Solvation in Ice Layers and Na⁺-Mediated Surface Solvation. The Journal of Physical Chemistry C 115 (1), 204–209 (2011).

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Miedema, P.S., M.M. van Schooneveld, R. Bogerd, T. Rocha, M. Hävecker, A. Knop-Gericke and F.M.F. de Groot: Oxygen Binding to Cobalt and Iron Phthalocyanines As Determined from in Situ X-ray Absorption Spectroscopy. The Journal of Physical Chemistry C 115 (51), 25422–25428 (2011).

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Mielke, J., F. Leyssner, M. Koch, S. Meyer, Y. Luo, S. Selvanathan, R. Haag, P. Tegeder and L. Grill: Imine Derivatives on Au(111): Evidence for “Inverted” Thermal Isomerization. ACS NANO 5 (3), 2090–2097 (2011).

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Journal Article

Mota Lima, A.B., E.R. Gonzalez and M. Eiswirth: Kinetic Insights over a PEMFC Operating on Stationary and Oscillatory States. The Journal of Physical Chemistry A 115 (47), 13773–13782 (2011).

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Mulugeta, D., K. Watanabe, D. Menzel and H.-J. Freund: State-resolved investigation of the photodesorption dynamics of NO from (NO)₂ on Ag nanoparticles of various sizes in comparison with Ag(111). The Journal of Chemical Physics 134, 164702–1-164702–11 (2011).

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Myrach, P., N. Nilius and H.-J. Freund: Photon mapping of individual Ag particles on MgO/Mo(001). Physical review / B 83, 035416–1-035416–5 (2011).

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Nelin, C.J., P.S. Bagus, M.A. Brown, M. Sterrer and H.-J. Freund: Analysis of the broadening of X-ray photoelectron spectroscopy peaks for ionic crystals. Angewandte Chemie 123 (43), 10356–10359 (2011).

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Nelin, C.J., P.S. Bagus, M.A. Brown, M. Sterrer and H.-J. Freund: Analysis of the broadening of X-ray photoelectron spectroscopy peaks for ionic crystals. Angewandte Chemie International Edition 50 (43), 10174–10177 (2011).

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Nie, S., A.L. Walter, N.C. Bartelt, E. Starodub, A. Bostwick, E. Rotenberg and K.F. McCarty: Growth from Below: Graphene Bilayers on Ir(111). ACS Nano 5 (3), 2298–2306 (2011).

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Nielsen, J.H., P. Simesen, C.Z. Bisgaard, H. Stapelfeldt, F. Filsinger, B. Friedrich, G. Meijer and J. Küpper: Stark-selected beam of ground-state OCS molecules characterized by revivals of impulsive alignment. Physical Chemistry Chemical Physics 13 (42), 18971–18975 (2011).

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Nilius, N., T. Risse, S. Schauermann, S.K. Shaikhutdinov, M. Sterrer and H.-J. Freund: Model studies in catalysis. Topics in Catalysis 54, 4–12 (2011).

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Okamoto, H., K. Imura, T. Shimada and M. Kitajima: Spatial distribution of enhanced optical fields in monolayered assemblies of metal nanoparticles: Effects of interparticle coupling. Journal of Photochemistry and Photobiology A: Chemistry 221 (2-3), 154–159 (2011).

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Omiste, J.J., M. Gärttner, P. Schmelcher, R. Gonzalez-Ferez, L. Holmegaard, J.H. Nielsen, H. Stapelfeldt and J. Küpper: Theoretical description of adiabatic laser alignment and mixed-field orientation: the need for a non-adiabatic model. Physical Chemistry Chemical Physics 13 (42), 18815–18824 (2011).

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Ono, L.K., J.R. Croy, H. Heinrich and B. Roldan Cuenya: Oxygen Chemisorption, Formation, and Thermal Stability of Pt Oxides on Pt Nanoparticles Supported on SiO₂/Si(001): Size Effects. The Journal of Physical Chemistry C 115 (34), 16856–16866 (2011).

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Ota, A., M. Armbrüster, M. Behrens, D. Rosenthal, M. Friedrich, I. Kasatkin, F. Girgsdies, W. Zhang, R. Wagner and R. Schlögl: The Intermetallic Compound Pd₂Ga as Selective Catalyst for the Semi-Hydrogenation of Acetylene: From Model to High Performance Systems. Journal of Physical Chemistry C 115, 1368–1374 (2011).

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Paál, Z., A. Wootsch, D. Teschner, K. Lázár, I.E. Sajó, N. Győrffy, G. Weinberg, A. Knop-Gericke and R. Schlögl: Structural properties of an unsupported model Pt–Sn catalyst and its catalytic properties in cyclohexene transformation. Applied Catalysis A 391 (1-2), 377–385 (2011).

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Paarmann, A., M. Lima, R. Chelli, V.V. Volkov, R. Righini and R.J.D. Miller: Excitonic effects in two-dimensional vibrational spectra of liquid formamide. Physical Chemistry Chemical Physics 13 (23), 11351–11358 (2011).

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Palagin, D., M. Gramzow and K. Reuter: On the stability of “non-magic” endohedrally doped Si clusters: A first-principles sampling study of MSi+ 16 (M = Ti,V,Cr). The Journal of Chemical Physics 134, 244705 (2011).

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Journal Article

Pan, Y., S. Benedetti, N. Nilius and H.-J. Freund: Change of the surface electronic structure of Au(111) by a monolayer MgO(001) film. Physical Review B 84 (7), 075456 (2011).

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Papaefthimiou, V., T. Dintzer, V. Dupuis, A. Tamion, F. Tournus, A. Hillion, D. Teschner, M. Hävecker, A. Knop-Gericke, R. Schlögl and S. Zafeiratos: Nontrivial Redox Behavior of Nanosized Cobalt: New Insights from Ambient Pressure X-ray Photoelectron and Absorption Spectroscopies. ACS Nano 5 (3), 2182–2190 (2011).

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Papaefthimiou, V., T. Dintzer, V. Dupuis, A. Tamion, F. Tournus, D. Teschner, M. Hävecker, A. Knop-Gericke, R. Schlögl and S. Zafeiratos: When a Metastable Oxide Stabilizes at the Nanoscale: Wurtzite CoO Formation upon Dealloying of PtCo Nanoparticles. The Journal of Physical Chemistry Letters 2 (8), 900–904 (2011).

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Paredis, K., L.K. Ono, F. Behafarid, Z. Zhang, J.C. Yang, A. Frenkel and B. Roldan Cuenya: Evolution of the Structure and Chemical State of Pd Nanoparticles during the in Situ Catalytic Reduction of NO with H₂. Journal of the American Chemical Society 133 (34), 13455–13464 (2011).

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Paredis, K., L.K. Ono, S. Mostafa, L. Li, Z. Zhang, J.C. Yang, L. Barrio, A.I. Frenkel and B. Roldan Cuenya: Structure, Chemical Composition, And Reactivity Correlations during the In Situ Oxidation of 2-Propanol. Journal of the American Chemical Society 133 (17), 6728–6735 (2011).

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Pelzer, K., M. Hävecker, M. Boualleg, J.-P. Candy and J.-M. Basset: Stabilization of 200-Atom Platinum Nanoparticles by Organosilane Fragments. Angewandte Chemie International Edition 50 (22), 5170–5173 (2011).

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Popovic, J., R. Demir-Cakan, J. Tornow, M. Morcrette, D.S. Su, R. Schlögl, M. Antonietti and M.-M. Titirici: LiFePO₄ Mesocrystals for Lithium-Ion Batteries. Small 7 (8), 1127–1135 (2011).

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Prati, L., A. Villa, C.E. Chan-Thaw, R. Arrigo, D. Wang and D.S. Su: Gold catalyzed liquid phase oxidation of alcohol: the issue of selectivity. Faraday Discussions 152, 353–365 (2011).

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Püttner, R., T. Arion, M. Förstel, T. Lischke, M. Mucke, V. Sekushin, G. Kaindl, A.M. Bradshaw and U. Hergenhahn: Probing dissociative molecular dications by mapping vibrational wave functions. Physical Review A 83, 043404 (2011).

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Putzke, S., F. Filsinger, H. Haak, J. Küpper and G. Meijer: Rotational-state-specific guiding of large molecules. Physical Chemistry Chemical Physics 13 (42), 18962–18970 (2011).

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Qiao, B., A. Wang, J. Lin, L. Li, D.S. Su and T. Zhang: Highly effective CuO/Fe(OH)_x catalysts for selective oxidation of CO in H₂-rich stream. Applied Catalysis B: Environmental 105 (1-2), 103–110 (2011).

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Radziuk, D., A. Skirtach, A. Geßner, M.U. Kumke, W. Zhang, H. Möhwald and D. Shchukin: Ultrasonic Approach for Formation of Erbium Oxide Nanoparticles with Variable Geometries. Langmuir 27 (23), 14472–14480 (2011).

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Ren, X., A. Tkatchenko, P. Rinke and M. Scheffler: Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations. Physical review letters 106, 153003 (2011).

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Riedel, J., S. Hoekstra, W. Jäger, J.J. Gilijamse, S.Y.T.van de Meerakker and G. Meijer: Accumulation of Stark-decelerated NH molecules in a magnetic trap. European Physical Journal D 65 (1-2), 161–166 (2011).

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Rinaldi, A., B. Frank, D.S. Su, S.B. Abd Hamid and R. Schlögl: Facile Removal of Amorphous Carbon from Carbon Nanotubes by Sonication. Chemistry of Materials 23 (4), 926–928 (2011).

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Rinaldi, A., J.-P. Tessonnier, M.E. Schuster, R. Blume, F. Girgsdies, Q. Zhang, T. Jacob, S.B. Abd Hamid, D.S. Su and R. Schlögl: Dissolved Carbon Controls the Initial Stages of Nanocarbon Growth. Angewandte Chemie International Edition 50 (14), 3313–3317 (2011).

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Rinaldi, A., J.-P. Tessonnier, M.E. Schuster, R. Blume, F. Girgsdies, Q. Zhang, T. Jacob, S.B. Abd Hamid, D.S. Su and R. Schlögl: Gelöster Kohlenstoff kontrolliert die erste Phase des Nanokohlenstoffwachstums. Angewandte Chemie 123 (14), 3371–3375 (2011).

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Ringleb, F., Y. Fujimori, H.-F. Wang, H. Ariga, E. Carrasco, M. Sterrer, H.-J. Freund, L. Giordano, G. Pacchioni and J. Goniakowski: Interaction of water with FeO(111)/Pt(111): Environmental effects and influence of oxygen. The Journal of Physical Chemistry C 115 (39), 19328–19335 (2011).

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Roldan Cuenya, B., Ortigoza M. Alc ́antara, L.K. Ono, F. Behafarif, S. Mostafa, J.R. Croy, K. Paredis, G. Shafai, T.S. Rahman, L. Li, Z. Zhang and J.C. Yang: Thermodynamic properties of Pt nanoparticles: Size, shape, support, and adsorbate effects. Physical Review B 84 (24), 245438 (2011).

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Romanshyn, Y., S. Guimond, D. Göbke, J.M. Sturm, H. Kuhlenbeck, J. Döbler, M.V. Ganduglia-Pirovano, J. Sauer and H.-J. Freund: Methanol adsorption on V₂O₃(0001). Topics in Catalysis 54 (10-12), 669–684 (2011).

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Rooman, M., J. Albert, Y. Dehouck and A. Haye: Detection of Perturbation Phases and Developmental Stages in Organisms from DNA Microarray Time Series Data. PLoS One 6 (12), e27948 (2011).

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