Publications

Journal Article

Delmonde, M.V.F., M.A. Nascimento, R. Nagao, D.A. Cantane, F.H.B. Lima and H. Varela: Production of Volatile Species during the Oscillatory Electro-oxidation of Small Organic Molecules. The Journal of Physical Chemistry C 118 (31), 17699–17709 (2014).

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Journal Article

Denysenko, D., M. Grzywa, J. Jelic, K. Reuter and D. Volkmer: Scorpionate-Type Coordination in MFU-4l Metal–Organic Frameworks: Small-Molecule Binding and Activation upon the Thermally Activated Formation of Open Metal Sites. Angewandte Chemie International Edition 53 (23), 5832–5836 (2014).

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Journal Article

Denysenko, D., M. Grzywa, J. Jelic, K. Reuter and D. Volkmer: Scorpionate-Type Coordination in MFU-4l Metal–Organic Frameworks: Small-Molecule Binding and Activation upon the Thermally Activated Formation of Open Metal Sites. Angewandte Chemie 126 (23), 5942–5946 (2014).

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Journal Article

Diller, K., F. Klappenberger, F. Allegretti, A.C. Papageorgiou, S. Fischer, D.A. Duncan, R.J. Maurer, J.A. Lloyd, S.C. Oh, K. Reuter and J.V. Barth: Temperature-dependent templated growth of porphine thin films on the (111) facets of copper and silver. The Journal of Chemical Physics 141 (14), 144703 (2014).

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Journal Article

DiStasio, R.A., V. Gobre and A. Tkatchenko: Many-body van der Waals interactions in molecules and condensed matter. Journal of Physics: Condensed Matter 26 (21), 213202 (2014).

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DiStasio, R.A., A. Tkatchenko, M. Scheffler and R. Car: Accurate and efficient treatment of many-body van der Waals interactions: Theory and applications. Abstracts of Papers of the American Chemical Society 248, Phys 55 (2014).

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Journal Article

Dostert, K.-H., C. O'Brien, W. Riedel , A.A. Savara, W. Liu, M. Oehzelt, A. Tkatchenko and S. Schauermann: Interaction of Isophorone with Pd(111): A Combination of Infrared Reflection–Absorption Spectroscopy, Near-Edge X-ray Absorption Fine Structure, and Density Functional Theory Studies. The Journal of Physical Chemistry C 118 (48), 27833–27842 (2014).

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Journal Article

Düdder, H., K. Kähler, B. Krause, K. Mette, S. Kühl, M. Behrens, V. Scherer and M. Muhler: The role of carbonaceous deposits in the activity and stability of Ni-based catalysts applied in the dry reforming of methane. Catalysis Science & Technology 4 (9), 3317–3328 (2014).

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Düdder, H., K. Kähler, B. Krause, K. Mette, S. Kühl, M. Behrens, V. Scherer and M. Muhler: Correction: The role of carbonaceous deposits in the activity and stability of Ni-based catalysts applied in the dry reforming of methane. Catalysis Science & Technology 4 (11), 4100–4100 (2014).

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Journal Article

Dulitz, K., M. Motsch, N. Vanhaecke and T.P. Softley: Getting a grip on the transverse motion in a Zeeman decelerator. The Journal of Chemical Physics 140 (10), 104201 (2014).

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Journal Article

Duncan, D.A., D. Kreikemeyer-Lorenzo, E. Primorac, O. Karslıoğlu, M. Naschitzki, W. Unterberger, H. Kuhlenbeck and D.P. Woodruff: V-doped TiO₂(110): Quantitative structure determination using energy scanned photoelectron diffraction. Surface Science 630, 64–70 (2014).

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Journal Article

Emmez, E., B. Yang, S.K. Shaikhutdinov and H.-J. Freund: Permeation of a Single-Layer SiO₂ Membrane and Chemistry in Confined Space. The Journal of Physical Chemistry C 118 (50), 29034–29042 (2014).

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Journal Article

Erini, N., R. Loukrakpam, V. Petkov, E.A. Baranova, R. Yang, D. Teschner, Y. Huang, S. Brankovic and P. Strasser: Ethanol Electro-Oxidation on Ternary Platinum–Rhodium–Tin Nanocatalysts: Insights in the Atomic 3D Structure of the Active Catalytic Phase. ACS Catalysis 4 (6), 1859–1867 (2014).

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Journal Article

Eschenlohr, A., M. Sultan, A. Melnikov, N. Bergeard, J. Wieczorek, T. Kachel, C. Stamm and U. Bovensiepen: Role of spin-lattice coupling in the ultrafast demagnetization of Gd_1-xTb_x alloys. Physical Review B 89 (21), 214423 (2014).

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Journal Article

Falke, S.M., C.A. Rozzi, D. Brida, M. Maiuri, M. Amato, E. Sommer, A.D. Sio, A. Rubio, G. Cerullo, E. Molinari and C. Lienau: Coherent ultrafast charge transfer in an organic photovoltaic blend. Science 344 (6187), 1001–1005 (2014).

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Journal Article

Fichtl, M.B., J. Schumann, I. Kasatkin, N. Jacobsen, M. Behrens, R. Schlögl, M. Muhler and O. Hinrichsen: Counting of Oxygen Defects versus Metal Surface Sites in Methanol Synthesis Catalysts by Different Probe Molecules. Angewandte Chemie International Edition 53 (27), 7043–7047 (2014).

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Fichtl, M.B., J. Schumann, I. Kasatkin, N. Jacobsen, M. Behrens, R. Schlögl, M. Muhler and O. Hinrichsen: Counting of Oxygen Defects versus Metal Surface Sites in Methanol Synthesis Catalysts by Different Probe Molecules. Angewandte Chemie 126 (27), 7163–7167 (2014).

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Flechsig, H.: Computational biology approach to uncover hepatitis C virus helicase operation. World Journal of Gastroenterology 20 (13), 3401–3409 (2014).

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Flesch, R., N. Kosugi, A. Knop-Gericke and E. Rühl: 2s-Excitation and Photoionization of Neon Clusters. Zeitschrift für physikalische Chemie 228 (4-5), 387–403 (2014).

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Journal Article

Flick, J., H. Appel and A. Rubio: Nonadiabatic and Time-Resolved Photoelectron Spectroscopy for Molecular Systems. Journal of Chemical Theory and Computation 10 (4), 1665–1676 (2014).

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Journal Article

Fournier, J.A., C.T. Wolke, C.J. Johnson, M.A. Johnson, N. Heine, S. Gewinner, W. Schöllkopf, T. Esser, M.R. Fagiani, H. Knorke and K.R. Asmis: Site-specific vibrational spectral signatures of water molecules in the magic H₃O⁺(H₂O)₂₀ and Cs⁺(H₂O)₂₀ clusters. Proceedings of the National Academy of Sciences of the USA 111 (51), 18132–18137 (2014).

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Freund, H.-J.: Oxygen activation on oxide surfaces: A perspective at the atomic level. Catalysis Today 238, 2–9 (2014).

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Freund, H.-J., N. Nilius, T. Risse and S. Schauermann: A fresh look at an old nano-technology: catalysis. Physical Chemistry Chemical Physics 16 (18), 8148–8167 (2014).

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Freund, H.-J., S.K. Shaikhutdinov and N. Nilius: Model Studies on Heterogeneous Catalysts at the Atomic Scale. Topics in Catalysis 57 (10-13), 822–832 (2014).

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Journal Article

Friedrich, B.: Křehké vztahy atomů helia. Vesmir 93 (3), 145–147 (2014).

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Friedrich, B.: Fritz Haber a „válka chemiků“. Vesmir 2014/6 (2014).

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Fujimori, Y., W. Kaden, M.A. Brown, B. Roldan Cuenya, M. Sterrer and H.-J. Freund: Hydrogen Evolution from Metal-Surface Hydroxyl Interaction. The Journal of Physical Chemistry C 118 (31), 17717–17723 (2014).

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Journal Article

Genuzio, F., A. Sala, T. Schmidt, D. Menzel and H.-J. Freund: Interconversion of α-Fe₂O₃ and Fe₃O₄ Thin Films: Mechanisms, Morphology, and Evidence for Unexpected Substrate Participation. The Journal of Physical Chemistry C 118 (50), 29068–29076 (2014).

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Journal Article

Goikoetxea, I., J. Meyer, J.I. Juaristi, M. Alducin and K. Reuter: Role of Physisorption States in Molecular Scattering: A Semilocal Density-Functional Theory Study on O₂/Ag(111). Physical Review Letters 112 (15), 156101 (2014).

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Journal Article

Grässle, S., V. Huck, K.I. Pappelbaum, C. Gorzelanny, C. Aponte-Santamaría, C. Baldauf, F. Gräter, R. Schneppenheim, T. Obser and S.W. Schneider: von Willebrand Factor Directly Interacts With DNA From Neutrophil Extracellular Traps. Arteriosclerosis, Thrombosis, and Vascular Biology: an Official Journal of the American Heart Association 34 (7), 1382–1389 (2014).

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Grätz, F., D.P. Engelhart, R.J.V. Wagner, G. Meijer, A.M. Wodtke and T. Schäfer: CO (a ³Π) quenching at a metal surface: Evidence of an electron transfer mediated mechanism. The Journal of Chemical Physics 141 (4), 044712 (2014).

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Journal Article

Greiner, M., E. Elts, J. Schneider, K. Reuter and H. Briesen: Dissolution study of active pharmaceutical ingredients using molecular dynamics simulations with classical force fields. Journal of Crystal Growth 405, 122–130 (2014).

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Journal Article

Greiner, M., T. Rocha, B. Johnson, A. Klyushin, A. Knop-Gericke and R. Schlögl: The Oxidation of Rhenium and Identification of Rhenium Oxides During Catalytic Partial Oxidation of Ethylene: An In-Situ XPS Study. Zeitschrift für physikalische Chemie 228 (4-5), 521–541 (2014).

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Journal Article

Gruene, P., B. Butschke, J.T. Lyon, D.M. Rayner and A. Fielicke: Far-IR Spectra of Small Neutral Gold Clusters in the Gas Phase. Zeitschrift für physikalische Chemie 228 (4-5), 337–350 (2014).

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Guo, C., K. Hermann and Y. Zhao: Dynamics and Energetics of Reconstruction at the Si(100) Surface. The Journal of Physical Chemistry C 118 (44), 25614–25619 (2014).

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Hata, S., H. Nakao and A.S. Mikhailov: Dispersal-induced destabilization of metapopulations and oscillatory Turing patterns in ecological networks. Scientific Reports 4, 3585 (2014).

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Journal Article

Hata, S., H. Nakao and A.S. Mikhailov: Sufficient conditions for wave instability in three-component reaction–diffusion systems. Progress of Theoretical and Experimental Physics 2014 (1), 013A01 (2014).

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Journal Article

Hata, S., H. Nakao and A.S. Mikhailov: Advection of passive particles over flow networks. Physical Review E 89 (2), 020801(R) (2014).

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Journal Article

Heine, C., M. Hävecker, E. Stotz, F. Rosowski, A. Knop-Gericke, A. Trunschke, M. Eichelbaum and R. Schlögl: Ambient-Pressure Soft X-ray Absorption Spectroscopy of a Catalyst Surface in Action: Closing the Pressure Gap in the Selective n-Butane Oxidation over Vanadyl Pyrophosphate. The Journal of Physical Chemistry C 118 (35), 20405–20412 (2014).

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Journal Article

Heine, N., E. Kratz, R. Bergmann, D. Schofield, K.R. Asmis, K.D. Jordan and A.B. McCoy: Vibrational Spectroscopy of the Water-Nitrate Complex in the OH Stretching Region. The Journal of Physical Chemistry A 118 (37), 8188–8197 (2014).

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Journal Article

Heine, N., T.I. Yacovitch, F. Schubert, C. Brieger, D.M. Neumark and K.R. Asmis: Infrared Photodissociation Spectroscopy of Microhydrated Nitrate–Nitric Acid Clusters NO₃^–(HNO₃)_m(H₂O)_n. The Journal of Physical Chemistry A 118 (35), 7613–7622 (2014).

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Journal Article

Hetaba, W., S. Löffler, M.G. Willinger, M.E. Schuster, R. Schlögl and P. Schattschneider: Site-specific ionisation edge fine-structure of Rutile in the electron microscope. Micron 63, 15–19 (2014).

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Journal Article

Heyde, M., S.K. Shaikhutdinov and H.-J. Freund: Von dünnen Silikat-Filmen zur atomaren Struktur von Glas. Jahrbuch / Max-Planck-Gesellschaft 8236817 (2014).

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Journal Article

Hill, L.J., N.E. Richey, Y. Sung, P.T. Dirlam, J.J. Griebel, E. Lavoie-Higgins, I.-B. Shim, N. Pinna, M.G. Willinger, W. Vogel, J.J. Benkoski, K. Char and J. Pyun: Colloidal Polymers from Dipolar Assembly of Cobalt-Tipped CdSe@CdS Nanorods. ACS Nano 8 (4), 3272–3284 (2014).

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Journal Article

Hill, L.J., N.E. Richey, Y. Sung, P.T. Dirlam, J.J. Griebel, I.-B. Shim, N. Pinna, M.G. Willinger, W. Vogel, K. Char and J. Pyun: Synthesis of ferromagnetic cobalt nanoparticle tipped CdSe@CdS nanorods: critical role of Pt-activation. CrystEngComm 16 (40), 9461–9468 (2014).

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Journal Article

Hoffmann, M.J., S. Matera and K. Reuter: kmos: A lattice kinetic Monte Carlo framework. Computer Physics Communications 185 (7), 2138–2150 (2014).

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Journal Article

Hoffmann, M.J. and K. Reuter: CO Oxidation on Pd(100) Versus PdO(101)-(5–√×5–√)R27∘: First-Principles Kinetic Phase Diagrams and Bistability Conditions. Topics in Catalysis 57 (1-4), 159–170 (2014).

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Journal Article

Hoffmann, W., J. Hofmann and K. Pagel: Energy-Resolved Ion Mobility-Mass Spectrometry - A Concept to Improve the Separation of Isomeric Carbohydrates. Journal of the American Society for Mass Spectrometry 25 (3), 471–479 (2014).

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Hofmann, J., W.B. Struwe, C.A. Scarff, J.H. Scrivens, D.J. Harvey and K. Pagel: Estimating Collision Cross Sections of Negatively Charged N-Glycans using Traveling Wave Ion Mobility-Mass Spectrometry. Analytical Chemistry 86 (21), 10789–10795 (2014).

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