Publications

Journal Article

Köcher, S.S., P.P.M. Schlecker, M.F. Graf, R.-A. Eichel, K. Reuter, J. Granwehr and 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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Journal Article

Kokott, S., S.V. Levchenko, P. Rinke and 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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Journal Article

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 and 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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Journal Article

Köpfle, N., T. Götsch, M. Grünbacher, E. Carbonio, M. Hävecker, A. Knop-Gericke, L. Schlicker, A. Doran, D. Kober, A. Gurlo, S. Penner and 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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Journal Article

Köpfle, N., T. Götsch, M. Grünbacher, E. Carbonio, M. Hävecker, A. Knop-Gericke, L. Schlicker, A. Doran, D. Kober, A. Gurlo, S. Penner and 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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Journal Article

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 and 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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Journal Article

Krecinic, F., P. Wopperer, B. Frusteri, F. Brauße, J.-G. Brisset, U. De Giovannini, A. Rubio, A. Rouzée and 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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Journal Article

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 and 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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Journal Article

Kumagai, T., J. Ladenthin and 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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Journal Article

Kumagai, T., J. Ladenthin, Y. Litman, M. Rossi, L. Grill, S. Gawinkowski, J. Waluk and 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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Journal Article

Larsen, M.A.B., A.B. Stephansen, E. Alarousu, M. Pittelkow, O.F. Mohammed and 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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Journal Article

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

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Journal Article

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

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Journal Article

Legrain, F., A.van Roekeghem, S. Curtarolo, J. Carrete, G.K.H. Madsen and 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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Journal Article

Leonard, N., W. Ju, I. Sinev, J. Steinberg, F. Luo, A.S. Varela, B. Roldan Cuenya and 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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Journal Article

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

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Journal Article

Li, J., M. Bouchard, P. Reiss, D. Aldakov, S. Pouget, R. Demadrille, C. Aumaitre, B. Frick, D. Djurado, M. Rossi and 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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Journal Article

Li, X., F.S. Curtis, T. Rose, C. Schober, A. Vazquez-Mayagoitia, K. Reuter, H. Oberhofer and 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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Journal Article

Li, X., J. Paier, J. Sauer, F. Mirabella, E. Zaki, F. Ivars Barcelo, S.K. Shaikhutdinov and 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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Journal Article

Lin, Y., K.-H. Wu, Q. Lu, Q. Gu, L. Zhang, B. Zhang, D. Su, M. Plodinec, R. Schlögl and 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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Journal Article

Lischka , M., G.S. Michelitsch, N. Martsinovich, J. Eichhorn, A. Rastgoo-Lahrood, T. Strunskus, R. Breuer, K. Reuter, M. Schmittel and 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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Journal Article

Litman, Y., D. Donadio, M. Ceriotti and 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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Journal Article

Litman, Y., H.B. Rodríguez, S.E. Braslavsky and 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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Journal Article

Liu, S., D.A. Baugh, K. Motobayashi, X. Zhao, S.V. Levchenko, S. Gawinkowski, J. Waluk, L. Grill, M. Persson and 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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Journal Article

Liu, S., A. Shiotari, D. Baugh, M. Wolf and 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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Journal Article

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

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Journal Article

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

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Journal Article

Liu, Z., J. Timmermann, K. Reuter and 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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Journal Article

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

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Journal Article

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 and Y. Cong: Establishing an expert advisory commission to assist the G20’s energy transformation processes. Economics 12, 2018-12 (2018).

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Journal Article

Lukashuk, L., N. Yigit, R. Rameshan, E. Kolar, D. Teschner, M. Hävecker, A. Knop-Gericke, R. Schlögl, K. Föttinger and 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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Journal Article

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 and M. Schleberger: Highly active single-layer MoS₂ catalyst synthesized by swift heavy ion irradiation. Nanoscale 10 (48), 22908–22916 (2018).

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Journal Article

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

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Journal Article

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

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Journal Article

Maioli, P., T. Stoll, H.E. Sauceda, I. Valencia, A. Demessence, F. Bertorelle, A. Crut, F. Vallée, I.L. Garzón, G. Cerullo and 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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Journal Article

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

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Journal Article

Mannodi-Kanakkithodi, A., A. Chandrasekaran, C. Kim, T.D. Huan, G. Pilania, V. Botu and 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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Journal Article

Manz, C. and 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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Journal Article

Margraf, J.T. and 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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Journal Article

Masliuk, L., M. Swoboda, G. Algara-Siller, R. Schlögl and 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

Journal Article

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 and 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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Journal Article

Michalak, N., Z. Miłosz, G. Peschel, M. Prieto, F. Xiong, P. Wojciechowski, T. Schmidt and 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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Journal Article

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

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Journal Article

Mirabella, F., E. Zaki, F. Ivars Barcelo, X. Li, J. Paier, J. Sauer, S.K. Shaikhutdinov and 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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Journal Article

Mirabella, F., E. Zaki, F. Ivars Barcelo, X. Li, J. Paier, J. Sauer, S.K. Shaikhutdinov and 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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Journal Article

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

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Journal Article

Mirahmadi, M., B. Schmidt, M. Karra and 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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Journal Article

Möller, C., J. Barreto, F. Stavale, H. Tissot, S.K. Shaikhutdinov, H.-J. Freund and 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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Journal Article

Mor, S., M. Herzog, J. Noack, N. Katayama, M. Nohara, H. Takagi, A. Trunschke, T. Mizokawa, C. Monney and 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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