Publications

Journal Article

Lin, C., K. Ikeda, Y. Shiota, K. Yoshizawa and T. Kumagai: Real-space observation of far- and near-field-induced photolysis of molecular oxygen on an Ag(110) surface by visible light. The Journal of Chemical Physics 151 (14), 144705 (2019).

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Journal Article

Lin, Y., Z. Liu, Y. Niu, B. Zhang, Q. Lu, S. Wu, G. Centi, S. Perathoner, S. Heumann, L. Yu and D.S. Su: Highly Efficient Metal-Free Nitrogen-Doped Nanocarbons with Unexpected Active Sites for Aerobic Catalytic Reactions. ACS Nano 13 (12), 13995–14004 (2019).

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Journal Article

Lin, Y., Q. Lu, F. Song, L. Yu, A.K. Mechler, R. Schlögl and S. Heumann: Sauerstoffentwicklungsreaktion an Kohlenstoffkanten: Aktivitätsentwicklungund Struktur-Eigenschafts-Beziehungen, untersucht anhand polyzyklischer aromatischer Kohlenwasserstoffe. Angewandte Chemie 131 (26), 9010–9014 (2019).

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Journal Article

Lin, Y., Q. Lu, F. Song, L. Yu, A.K. Mechler, R. Schlögl and S. Heumann: Oxygen Evolution Reaction at Carbon Edge Sites: Investigartion of Activity Evolution and Structure‐Function Relationships Clarified by Polycyclic Aromatic Hydrocarbons. Angewandte Chemie International Edition 58 (26), 8917–8921 (2019).

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Journal Article

Litman, Y., J.O. Richardson, T. Kumagai and M. Rossi: Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene. Journal of the American Chemical Society 141 (6), 2526–2534 (2019).

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Journal Article

Liu, S., M. Müller, Y. Sun, I. Hamada, A. Hammud, M. Wolf and T. Kumagai: Resolving the Correlation between Tip-Enhanced Resonance Raman Scattering and Local Electronic States with 1 nm Resolution. Nano Letters 19 (8), 5725–5731 (2019).

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Journal Article

Liu, Y., B. Huang, X. Zhang, X. Huang and Z. Xie: In-situ fabrication of nitrogen-doped carbon nanosheets containing highly dispersed single iron atoms for oxygen reduction reaction. Journal of Power Sources 412, 125–133 (2019).

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Journal Article

Lokare, K.S., B. Braun‐Cula, C. Limberg, M. Jorewitz, J.T. Kelly, K.R. Asmis, S. Leach, C. Baldauf, I. Goikoetxea and J. Sauer: Structure and Reactivity of Al−O(H)−Al Moieties in Siloxide Frameworks: Solution and Gas‐Phase Model Studies. Angewandte Chemie International Edition 58 (3), 902–906 (2019).

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Journal Article

Lokare, K.S., B. Braun‐Cula, C. Limberg, M. Jorewitz, J.T. Kelly, K.R. Asmis, S. Leach, C. Baldauf, I. Goikoetxea and J. Sauer: Struktur und Reaktivität der Al‐O(H)‐Al‐Einheiten in Siloxidgerüstverbindungen – Modellstudien in Lösung und in Isolation. Angewandte Chemie 131 (3), 912–917 (2019).

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Journal Article

Maass, F., M. Ajdari, F. Cheenicode Kabeer, M. Vogtland, A. Tkatchenko and P. Tegeder: Nonadditivity of the Adsorption Energies of Linear Acenes on Au(111): Molecular Anisotropy and Many-Body Effects. The Journal of Physical Chemistry Letters 10 (5), 1000–1004 (2019).

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Journal Article

Manz, C., M. Grabarics, F. Hoberg, M. Pugini, A. Stuckmann, W.B. Struwe and K. Pagel: Separation of isomeric glycans by ion mobility spectrometry-the impact of fluorescent labelling. Analyst 144 (17), 5292–5298 (2019).

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Journal Article

Margraf, J.T., C. Kunkel and K. Reuter: Towards Density Functional Approximations from Coupled Cluster Correlation Energy Densities. The Journal of Chemical Physics 150 (24), 244116 (2019).

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Journal Article

Margraf, J.T. and K. Reuter: Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis. ACS Omega 4 (2), 3370–3379 (2019).

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Journal Article

Marianski, M., J. Seo, E. Mucha, D. Thomas, S. Jung, R. Schlögl, G. Meijer, A. Trunschke and G.von Helden: Structural Characterization of Molybdenum Oxide Nanoclusters Using Ion Mobility Spectrometry-Mass Spectrometry and Infrared Action Spectroscopy. The Journal of Physical Chemistry C 123 (13), 7845–7853 (2019).

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supplementary-material

Journal Article

Masa, J., C. Andronescu, H. Antoni, I. Sinev, S. Seisel, K. Elumeeva, S. Barwe, S. Marti-Sanchez, J. Arbiol, B. Roldan Cuenya, M. Muhler and W. Schuhmann: Role of Boron and Phosphorus in Enhanced Electrocatalytic Oxygen Evolution by Nickel Borides and Nickel Phosphides. ChemElectroChem 6 (1), 235–240 (2019).

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Journal Article

Maurer, R.J. and K. Reuter: Computational design of metal-supported molecular switches: transient ion formation during light- and electron-induced isomerisation of azobenzene. Journal of Physics: Condensed Matter 31 (4), 044003 (2019).

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Journal Article

Melani, G., Y. Nagata, R.K. Campen and P. Saalfrank: Vibrational spectra of dissociatively adsorbed D₂O on Al-terminated α-Al₂O₃(0001) surfaces from ab initio molecular dynamics. The Journal of Chemical Physics 150 (24), 244701 (2019).

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Journal Article

Menezes, P.W., A. Indra, I. Zaharieva, C. Walter, S. Loos, S. Hoffmann, R. Schlögl, H. Dau and M. Driess: Helical cobalt borophosphates to master durable overall water-splitting. Energy & Environmental Science 12 (3), 988–999 (2019).

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Journal Article

Mewafy, B., F. Paloukis, K.M. Papazisi, S.P. Balomenou, W. Luo, D. Teschner, O. Joubert, A. Le Gal La Salle, D.K. Niakolas and S. Zafeiratos: Influence of Surface State on the Electrochemical Performance of Nickel-Based Cermet Electrodes during Steam Electrolysis. ACS Applied Energy Materials 2 (10), 7045–7055 (2019).

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Journal Article

Michelitsch, G.S. and K. Reuter: Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches. The Journal of Chemical Physics 150 (7), 074104 (2019).

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Journal Article

Millet, M.-M., G. Algara-Siller, S. Wrabetz, A. Mazheika, F. Girgsdies, D. Teschner, F. Seitz, A. Tarasov, S.V. Levchenko, R. Schlögl and E. Frei: Ni Single Atom Catalysts for CO₂ Activation. Journal of the American Chemical Society 141 (6), 2451–2461 (2019).

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Journal Article

Millet, M.-M., A. Tarasov, F. Girgsdies, G. Algara-Siller, R. Schlögl and E. Frei: Highly dispersed Ni⁰/Ni_xMg_1-xO catalysts derived from solid solutions: How metal and support control the CO₂ hydrogenation. ACS Catalysis 9 (9), 8534–8546 (2019).

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Journal Article

Mom, R., L. Frevel, J. Velasco Vélez, M. Plodinec, A. Knop-Gericke and R. Schlögl: The Oxidation of Platinum under Wet Conditions Observed by Electrochemical X-ray Photoelectron Spectroscopy. Journal of the American Chemical Society 141 (16), 6537–6544 (2019).

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Journal Article

Mortazavi, M., J. Hoja, L. Aerts, L. Quéré, J. van de Streek, M.A. Neumann and A. Tkatchenko: Computational polymorph screening reveals late-appearing and poorly-soluble form of rotigotine. Communications Chemistry 2, 70 (2019).

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Journal Article

Mucha, E., A. Stuckmann, M. Marianski, W.B. Struwe, G. Meijer and K. Pagel: In-depth structural analysis of glycans in the gas phase. Chemical Science 10 (5), 1272–1284 (2019).

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Journal Article

Nagamura, N., H. Fukidome, K. Nagashio, K. Horiba, T. Ide, K. Funakubo, K. Tashima, A. Toriumi, M. Suemitsu, K. Horn and M. Oshima: Influence of interface dipole layers on the performance of graphene field effect transistors. Carbon 152, 680–687 (2019).

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Journal Article

Nandi, U., M.S. Abdelaziz, S. Jaiswal, G. Jakob, O. Gückstock, S.M. Rouzegar, T. Seifert, M. Kläui, T. Kampfrath and S. Preu: Antenna-coupled spintronic terahertz emitters driven by a 1550 nm femtosecond laser oscillator. Applied Physics Letters 115 (02), 022405 (2019).

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Journal Article

Nath, P., D. Usanmaz, D. Hicks, C. Oses, M. Fornari, M. Buongiorno Nardelli, C. Toher and S. Curtarolo: AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids. Physical Review Materials 3 (7), 073801 (2019).

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Journal Article

Nicholson, C., M. Puppin, A. Lücke, U. Gerstmann, M. Krenz, W.G. Schmidt, L. Rettig, R. Ernstorfer and M. Wolf: Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy. Physical Review B 99 (15), 155107 (2019).

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Journal Article

Nishanthi, S.T., A. Baruah, K.K. Yadav, D. Sarker, S. Ghosh, A.K. Ganguli and M. Jha: New low temperature environmental friendly process for the synthesis of tetragonal MoO₂ and its field emission properties. Applied Surface Science 467-468, 1148–1156 (2019).

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Journal Article

Noel, J., F. Noé, O. Daumke and A.S. Mikhailov: Polymer-like Model to Study the Dynamics of Dynamin Filaments on Deformable Membrane Tubes. Biophysical Journal 117 (10), 1870–1891 (2019).

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Journal Article

Novelli, F., M.B. Lopez, G. Schwaab, B. Roldan Cuenya and M. Havenith: Water Solvation of Charged and Neutral Gold Nanoparticles. The Journal of Physical Chemistry B 123 (30), 6521–6528 (2019).

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Journal Article

Nyshadham, C., M. Rupp, B. Bekker, A.V. Shapeev, T. Mueller, C.W. Rosenbrock, G. Csányi, D.W. Wingate and G.L.W. Hart: Machine-learned multi-system surrogate models for materials prediction. npj Computational Materials 5, 51 (2019).

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Journal Article

Opalka, D., C. Scheurer and K. Reuter: Ab Initio Thermodynamics Insight into the Structural Evolution of Working IrO₂ Catalysts in Proton-Exchange Membrane Electrolyzers. ACS Catalysis 9 (6), 4944–4950 (2019).

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Journal Article

Ouyang, R., E. Ahmetcik, C. Carbogno, M. Scheffler and L.M. Ghiringhelli: Simultaneous learning of several materials properties from incomplete databases with multi-task SISSO. JPhys Materials 2 (2), 024002 (2019).

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Journal Article

Panafidin, M.A., A.V. Bukhtiyarov, A. Klyushin, I.P. Prosvirin, I.A. Chetyrin and V.I. Bukhtiyarov: Pd-Cu/HOPG and Pd-Ag/HOPG Model Catalysts in CO and Methanol Oxidations at Submillibar Pressures. Kinetics and Catalysis 60 (6), 832–841 (2019).

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Journal Article

Panžić, I., K. Juraić, N. Krstulović, A. Šantić, D. Belić, D. Blažeka, M. Plodinec, V. Mandić, J. Macan, A. Hammud, D. Ivanov, J. Plaisier, M.G. Willinger, D. Gracin and A. Gajović: ZnO@TiO₂ Core Shell Nanorod Arrays with Tailored Structural, Electrical, and Optical Properties for Photovoltaic Application. Molecules 24 (21), 3965 (2019).

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Journal Article

Park, H., P.P.M. Schleker, Z. Liu, N. Kowalew, T. Stamm, R. Schlögl, R.-A. Eichel, S. Heumann and J. Granwehr: Insights into Water Interaction at the Interface of Nitrogen-Functionalized Hydrothermal Carbons. The Journal of Physical Chemistry C 123 (41), 25146–25156 (2019).

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Journal Article

Paßler, N. and A. Paarmann: Generalized 4 × 4 matrix formalism for light propagation in anisotropic stratified media: study of surface phonon polaritons in polar dielectric heterostructures: erratum [J. Opt. Soc. Am. B 34, 2128 (2017)]. Journal of the Optical Society of America B 36 (11), 3246–3248 (2019).

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Journal Article

Paßler, N., I. Razdolski, D.S. Katzer, D.F. Storm, J.D. Caldwell, M. Wolf and A. Paarmann: Second Harmonic Generation from Phononic Epsilon-Near-Zero Berreman Modes in Ultrathin Polar Crystal Films. ACS Photonics 6 (6), 1365–1371 (2019).

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Journal Article

Piontek, S., K.junge Puring, D. Siegmund, M. Smialkowski, I. Sinev, D. Tetzlaff, B. Roldan Cuenya and U.-P. Apfel: Bio-inspired design: bulk iron–nickel sulfide allows for efficient solvent-dependent CO₂ reduction. Chemical Science 10 (4), 1075–1081 (2019).

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supplementary-material

Journal Article

Plaisance, C.P., S.D. Beinlich and K. Reuter: Kinetics-Based Computational Catalyst Design Strategy for the Oxygen Evolution Reaction on Transition-Metal Oxide Surfaces. Journal of Physical Chemistry C 123 (13), 8287–8303 (2019).

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Journal Article

Plodinec, M., I. Grčić, M.G. Willinger, A. Hammud, X. Huang, I. Panžić and A. Gajovića: Black TiO₂ nanotube arrays decorated with Ag nanoparticles for enhanced visible-light photocatalytic oxidation of salicylic acid. Journal of Alloys and Compounds 776, 883–896 (2019).

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Journal Article

Pohl, M.N., E. Muchová, R. Seidel, H. Ali, Š. Sršeň, I. Wilkinson, B. Winter and P. Slavíček: Do water's electrons care about electrolytes? Chemical Science 10 (3), 848–865 (2019).

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Journal Article

Porterfield, J.P., L. Satterthwaite, S. Eibenberger, D. Patterson and M.C. McCarthy: High sensitivity microwave spectroscopy in a cryogenic buffer gas cell. Review of Scientific Instruments 90 (5), 053104 (2019).

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Journal Article

Preikschas, P., J. Bauer, X. Huang, S. Yao, R.N. d’Alnoncourt, R. Kraehnert, A. Trunschke, F. Rosowski and M. Driess: From a Molecular Single-Source Precursor to a Selective High- Performance RhMnOx Catalyst for the Conversion of Syngas to Ethanol. ChemCatChem 11 (2), 885–892 (2019).

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supplementary-material

Journal Article

Prieto, M., T. Schmidt, S.K. Shaikhutdinov and H.-J. Freund: Chemische Reaktionen in eingegrenzten Räumen. Jahrbuch / Max-Planck-Gesellschaft 11659628 (2019).

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Journal Article

Puppin, M., Y. Deng, C. Nicholson, J. Feldl, N. Schröter, H. Vita, P.S. Kirchmann, C. Monney, L. Rettig, M. Wolf and R. Ernstorfer: Time- and angle-resolved photoemission spectroscopy of solids in the extreme ultraviolet at 500 kHz repetition rate. Review of Scientific Instruments 90 (02), 023104 (2019).

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Journal Article

Qiu, H., H. Kuhlenbeck, E. Bauer and H.-J. Freund: Gold-Decorated Biphase α-Fe₂O₃(0001): Activation by CO-Induced Surface Reduction. The Journal of Physical Chemistry C 123 (13), 8221–8227 (2019).

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