Publications

Zeitschriftenartikel

Köcher, S.S., P.P.M. Schlecker, M.F. Graf, R.-A. Eichel, K. Reuter, J. Granwehr und C. Scheurer: Chemical shift reference scale for Li solid state NMR derived by first-principles DFT calculations. Journal of Magnetic Resonance 297, 33–41 (2018).

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Zeitschriftenartikel

Kokott, S., S.V. Levchenko, P. Rinke und M. Scheffler: First-principles supercell calculations of small polarons with proper account for long-range polarization effects. New Journal of Physics 20 (3), 033023 (2018).

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Zeitschriftenartikel

Konashuk, A.S., D.O. Samoilenko, A. Klyushin, G.I. Svirskiy, S.S. Sakhonenkov, X.O. Brykalova, M.A. Kuz’mina, E.O. Filatova, A.S. Vinogradov und A.A. Pavlychev: Thermal changes in young and mature bone nanostructure probed with Ca 2p excitations. Biomedical Physics & Engineering Express 4 (3), 035031 (2018).

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Zeitschriftenartikel

Köpfle, N., T. Götsch, M. Grünbacher, E. Carbonio, M. Hävecker, A. Knop-Gericke, L. Schlicker, A. Doran, D. Kober, A. Gurlo, S. Penner und B. Klötzer: Zirconium‐assistierte Aktivierung von Palladium zur Steigerung der Produktion von Synthesegas in der Trockenreformierung von Methan. Angewandte Chemie 130 (44), 14823–14828 (2018).

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Zeitschriftenartikel

Köpfle, N., T. Götsch, M. Grünbacher, E. Carbonio, M. Hävecker, A. Knop-Gericke, L. Schlicker, A. Doran, D. Kober, A. Gurlo, S. Penner und B. Klötzer: Zirconium‐Assisted Activation of Palladium To Boost Syngas Production by Methane Dry Reforming. Angewandte Chemie International Edition 57 (44), 14613–14618 (2018).

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Zeitschriftenartikel

Kovalev, S., Z. Wang, J.-C. Deinert, N. Awari, M. Chen, B. Green, S. Germanskiy, T.V.A.G. de Oliveira, J.S. Lee, A. Deac, D. Turchinovich, N. Stojanovic, S. Eisebitt, I. Radu, S. Bonetti, T. Kampfrath und M. Gensch: Selective THz control of magnetic order: new opportunities from superradiant undulator sources. Journal of Physics D 51 (11), 114007 (2018).

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Zeitschriftenartikel

Krecinic, F., P. Wopperer, B. Frusteri, F. Brauße, J.-G. Brisset, U. De Giovannini, A. Rubio, A. Rouzée und M.J.J. Vrakking: Multiple-orbital effects in laser-induced electron diffraction of aligned molecules. Physical Review A 98 (4), 041401(R) (2018).

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Zeitschriftenartikel

Kuhness, D., H.J. Yang, H. Klemm, M. Prieto, G. Peschel, A. Fuhrich, D. Menzel, T. Schmidt, X. Yu, S.K. Shaikhutdinov, A. Lewandowski, M. Heyde, A. Kelemen, R. Włodarczyk, D. Usvyat, M. Schütz, J. Sauer und H.-J. Freund: A Two-Dimensional ‘Zigzag’ Silica Polymorph on a Metal Support. Journal of the American Chemical Society 140 (19), 6164–6168 (2018).

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Zeitschriftenartikel

Kumagai, T., J. Ladenthin und I. Hamada: Direct observation of van der Waals two-dimensional crystal and small clusters of methane on copper surfaces. Physical Review Materials 2 (9), 093403 (2018).

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Zeitschriftenartikel

Kumagai, T., J. Ladenthin, Y. Litman, M. Rossi, L. Grill, S. Gawinkowski, J. Waluk und M. Persson: Quantum tunneling in real space: Tautomerization of single porphycene molecules on the (111) surface of Cu, Ag, and Au. The Journal of Chemical Physics 148 (10), 102330 (2018).

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Zeitschriftenartikel

Larsen, M.A.B., A.B. Stephansen, E. Alarousu, M. Pittelkow, O.F. Mohammed und T.I. Sølling: Solvent-dependent dual fluorescence of the push–pull system 2-diethylamino-7-nitrofluorene. Physical Chemistry Chemical Physics 20 (8), 5942–5951 (2018).

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Zeitschriftenartikel

Le, H.V., S. Parishan, A. Sagaltchik, H. Ahi, A. Trunschke, R. Schomäcker und A. Thomas: Stepwise methane‐to‐methanol conversion on CuO/SBA‐15. Chemistry – A European Journal 24 (48), 12592–12599 (2018).

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Zeitschriftenartikel

Lederer, Y., C. Toher, K.S. Vecchio und S. Curtarolo: The search for high entropy alloys: A high-throughput ab-initio approach. Acta Materialia 159, 364–383 (2018).

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Zeitschriftenartikel

Legrain, F., A.van Roekeghem, S. Curtarolo, J. Carrete, G.K.H. Madsen und N. Mingo: Vibrational Properties of Metastable Polymorph Structures by Machine Learning. Journal of Chemical Information and Modeling 58 (12), 2460–2466 (2018).

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Zeitschriftenartikel

Leonard, N., W. Ju, I. Sinev, J. Steinberg, F. Luo, A.S. Varela, B. Roldan Cuenya und P. Strasser: The chemical identity, state and structure of catalytically active centers during the electrochemical CO₂ reduction on porous Fe–nitrogen–carbon (Fe–N–C) materials. Chemical Science 22 (9), 5064–5073 (2018).

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Zeitschriftenartikel

Lewandowski, A., P. Schlexer, C. Büchner, E. Davis, H. Burrall, K.M. Burson, W.-D. Schneider, M. Heyde, G. Pacchioni und H.-J. Freund: Atomic structure of a metal-supported two-dimensional germania film. Physical Review B 97 (11), 115406 (2018).

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Zeitschriftenartikel

Li, J., M. Bouchard, P. Reiss, D. Aldakov, S. Pouget, R. Demadrille, C. Aumaitre, B. Frick, D. Djurado, M. Rossi und P. Rinke: Activation Energy of Organic Cation Rotation in CH₃NH₃PbI₃ and CD₃NH₃PbI₃: Quasi-Elastic Neutron Scattering Measurements and First-Principles Analysis Including Nuclear Quantum Effects. The Journal of Physical Chemistry Letters 9 (14), 3969–3977 (2018).

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Zeitschriftenartikel

Li, X., F.S. Curtis, T. Rose, C. Schober, A. Vazquez-Mayagoitia, K. Reuter, H. Oberhofer und N. Marom: Genarris: Random generation of molecular crystal structures and fast screening with a Harris approximation. The Journal of Chemical Physics 148 (24), 241701 (2018).

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Zeitschriftenartikel

Li, X., J. Paier, J. Sauer, F. Mirabella, E. Zaki, F. Ivars Barcelo, S.K. Shaikhutdinov und H.-J. Freund: Surface Termination of Fe₃O₄(111) Films Studied by CO Adsorption Revisited. The Journal of Physical Chemistry B 122 (2), 527–533 (2018).

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Zeitschriftenartikel

Lin, Y., K.-H. Wu, Q. Lu, Q. Gu, L. Zhang, B. Zhang, D. Su, M. Plodinec, R. Schlögl und S. Heumann: Electrocatalytic Water Oxidation at Quinone-on-Carbon: A Model System Study. Journal of the American Chemical Society 140 (44), 14717–14724 (2018).

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Zeitschriftenartikel

Lischka , M., G.S. Michelitsch, N. Martsinovich, J. Eichhorn, A. Rastgoo-Lahrood, T. Strunskus, R. Breuer, K. Reuter, M. Schmittel und M. Lackinger: Remote functionalization in surface-assisted dehalogenation by conformational mechanics: organometallic self-assembly of 3,3′,5,5′-tetrabromo-2,2′,4,4′,6,6′-hexafluorobiphenyl on Ag(111). Nanoscale 10 (25), 12035–12044 (2018).

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Zeitschriftenartikel

Litman, Y., D. Donadio, M. Ceriotti und M. Rossi: Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature. The Journal of Chemical Physics 148 (10), 102320 (2018).

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Zeitschriftenartikel

Litman, Y., H.B. Rodríguez, S.E. Braslavsky und E. San Román: Photophysics of Xanthene Dyes at High Concentrations in Solid Environments: Charge Transfer Assisted Triplet Formation. Photochemistry and Photobiology 94 (5), 865–874 (2018).

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Zeitschriftenartikel

Liu, S., D.A. Baugh, K. Motobayashi, X. Zhao, S.V. Levchenko, S. Gawinkowski, J. Waluk, L. Grill, M. Persson und T. Kumagai: Anharmonicity in a Double Hydrogen Transfer Reaction Studied in a Single Porphycene Molecule on a Cu(110) Surface. Physical Chemistry Chemical Physics 20 (17), 12112–12119 (2018).

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Zeitschriftenartikel

Liu, S., A. Shiotari, D. Baugh, M. Wolf und T. Kumagai: Enhanced resolution imaging of ultrathin ZnO layers on Ag(111) by multiple hydrogen molecules in a scanning tunneling microscope junction. Physical Review B 97 (19), 195417 (2018).

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Zeitschriftenartikel

Liu, S., M. Wolf und T. Kumagai: Plasmon-Assisted Resonant Electron Tunneling in a Scanning Tunneling Microscope Junction. Physical Review Letters 121 (22), 226802 (2018).

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Zeitschriftenartikel

Liu, Z., T. Stecher, H. Oberhofer, K. Reuter und C. Scheurer: Response properties at the dynamic water/dichloroethane liquid–liquid interface. Molecular Physics 116 (21-22), 3409–3416 (2018).

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Zeitschriftenartikel

Liu, Z., J. Timmermann, K. Reuter und C. Scheurer: Benchmarks and Dielectric Constants for Reparametrized OPLS and Polarizable Force Field Models of Chlorinated Hydrocarbons. The Journal of Physical Chemistry B 122 (2), 770–779 (2018).

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Zeitschriftenartikel

Löffler, S. und W. Hetaba: Convergent-beam EMCD: benefits, pitfalls and applications. Microscopy 67 (S1), i60–i71 (2018).

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Zeitschriftenartikel

Löschel, A., P. Großkurth, M. Colombier, P. Criqui, D. Xiangwan, C. Frei, C.F. Gethmann, J. Gummer, J. King, F. Lecocq, J. Parikh, D.U. Sauer, R. Schlögl, C.M. Schmidt, F. Staiß, C. Stephanos, K. Tanaka, T. Zhiyu, E. Umbach, M. Wenham, K. Yamada und Y. Cong: Establishing an expert advisory commission to assist the G20’s energy transformation processes. Economics 12, 2018-12 (2018).

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Zeitschriftenartikel

Lukashuk, L., N. Yigit, R. Rameshan, E. Kolar, D. Teschner, M. Hävecker, A. Knop-Gericke, R. Schlögl, K. Föttinger und G. Rupprechter: Operando Insights into CO Oxidation on Cobalt Oxide Catalysts by NAP-XPS, FTIR, and XRD. ACS Catalysis 8 (9), 8630–8641 (2018).

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Zeitschriftenartikel

Madauß, L., I. Zegkinoglou, H.V. Muiños, Y.-W. Choi, S. Kunze, M.-Q. Zhao, C.H. Naylor, P. Ernst, E. Pollmann, O. Ochedowski, H. Lebius, A. Benyagoub, B. Ban-d`Etat, A.T.C. Johnson, F. Djurabekova, B. Roldan Cuenya und M. Schleberger: Highly active single-layer MoS₂ catalyst synthesized by swift heavy ion irradiation. Nanoscale 10 (48), 22908–22916 (2018).

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Zeitschriftenartikel

Maehrlein, S.F., I. Radu, P. Maldonado, A. Paarmann, M. Gensch, A.M. Kalashnikova, R.V. Pisarev, M. Wolf, P.M. Oppeneer, J. Barker und T. Kampfrath: Dissecting spin-phonon equilibration in ferrimagnetic insulators by ultrafast lattice excitation. Science Advances 4 (7), eaar5164 (2018).

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Zeitschriftenartikel

Mahatha, S.K., M.R. Dendzik, C.E. Sanders, M. Michiardi, M. Bianchi, J.A. Miwa und P. Hofmann: Quasi-free-standing single-layer WS₂ achieved by intercalation. Physical Review Materials 2 (12), 124001 (2018).

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Zeitschriftenartikel

Maioli, P., T. Stoll, H.E. Sauceda, I. Valencia, A. Demessence, F. Bertorelle, A. Crut, F. Vallée, I.L. Garzón, G. Cerullo und N. Del Fatti: Mechanical Vibrations of Atomically Defined Metal Clusters: From Nano- to Molecular-Size Oscillators. Nano Letters 18 (11), 6842–6849 (2018).

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Zeitschriftenartikel

Mairhofer, L., S. Eibenberger, A. Shayeghi und M. Arndt: A quantum ruler for magnetic deflectometry. Entropy 20 (7), 516 (2018).

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Zeitschriftenartikel

Mannodi-Kanakkithodi, A., A. Chandrasekaran, C. Kim, T.D. Huan, G. Pilania, V. Botu und R. Ramprasad: Scoping the polymer genome: A roadmap for rational polymer dielectrics design and beyond. Materials Today 21 (7), 785–796 (2018).

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Zeitschriftenartikel

Manz, C. und K. Pagel: Glycan analysis by ion mobility-mass spectrometry and gas-phase spectroscopy. Current Opinion in Chemical Biology 42, 16–24 (2018).

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Zeitschriftenartikel

Margraf, J.T. und K. Reuter: Making the Coupled Cluster Correlation Energy Machine-Learnable. The Journal of Physical Chemistry A 122 (30), 6343–6348 (2018).

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Zeitschriftenartikel

Masliuk, L., M. Swoboda, G. Algara-Siller, R. Schlögl und T. Lunkenbein: A quasi in situ TEM grid reactor for decoupling catalytic gas phase reactions and analysis. Ultramicroscopy 195, 121–128 (2018).

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supplementary-material

Zeitschriftenartikel

Mhamdi, A., J. Rist, D. Aslitürk, M. Weller, N. Melzer, D. Trabert, M. Kircher, I. Vela-Pérez, J. Siebert, S. Eckart, S. Grundmann, G. Kastirke, M. Waitz, A. Khan, M.S. Schöffler, F. Trinter, R. Dörner, T. Jahnke und P.V. Demekhin: Breakdown of the Spectator Concept in Low-Electron-Energy Resonant Decay Processes. Physical Review Letters 121 (24), 243002 (2018).

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Zeitschriftenartikel

Michalak, N., Z. Miłosz, G. Peschel, M. Prieto, F. Xiong, P. Wojciechowski, T. Schmidt und M. Lewandowski: Symmetry-Induced Structuring of Ultrathin FeO and Fe₃O₄ Films on Pt(111) and Ru(0001). Nanomaterials 8 (9), 719 (2018).

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Zeitschriftenartikel

Millet, M.-M., E. Frei, G. Algara-Siller, R. Schlögl und A. Tarasov: Surface titration of supported Ni catalysts by O₂-pulse thermal analysis. Applied Catalysis A 566, 155–163 (2018).

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Zeitschriftenartikel

Mirabella, F., E. Zaki, F. Ivars Barcelo, X. Li, J. Paier, J. Sauer, S.K. Shaikhutdinov und H.-J. Freund: Cooperative Formation of Long-Range Ordering in Water Ad-layers on Fe₃O₄(111) Surfaces. Angewandte Chemie International Edition 57 (5), 1409–1413 (2018).

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Zeitschriftenartikel

Mirabella, F., E. Zaki, F. Ivars Barcelo, X. Li, J. Paier, J. Sauer, S.K. Shaikhutdinov und H.-J. Freund: Kooperative Bildung einer langreichweitig geordneten Wasserschicht auf der Fe₃O₄(111)-Oberfläche. Angewandte Chemie 130 (5), 1423–1428 (2018).

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Zeitschriftenartikel

Mirabella, F., E. Zaki, F. Ivars Barcelo, S. Schauermann, S.K. Shaikhutdinov und H.-J. Freund: CO₂ Adsorption on Magnetite Fe₃O₄(111). The Journal of Physical Chemistry C 122 (48), 27433–27441 (2018).

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Zeitschriftenartikel

Mirahmadi, M., B. Schmidt, M. Karra und B. Friedrich: Dynamics of polar polarizable rotors acted upon by unipolar electromagnetic pulses: From the sudden to the adiabatic regime. The Journal of Chemical Physics 149 (17), 174109 (2018).

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Zeitschriftenartikel

Möller, C., J. Barreto, F. Stavale, H. Tissot, S.K. Shaikhutdinov, H.-J. Freund und N. Nilius: Water Adsorption to Crystalline Cu₂O Thin Films: Structural and Vibrational Properties. The Journal of Physical Chemistry C 122 (4), 2195–2199 (2018).

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Zeitschriftenartikel

Mor, S., M. Herzog, J. Noack, N. Katayama, M. Nohara, H. Takagi, A. Trunschke, T. Mizokawa, C. Monney und J. Stähler: Inhibition of the photoinduced structural phase transition in the excitonic insulator Ta₂NiSe₅. Physical Review B 97 (11), 115154 (2018).

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