Publikationen

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Oliveira, M.J.T., N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de Gironcoli, A.M. Elena, A. Garcia, V.M. Garcia-Suarez, L. Genovese, W.P. Huhn, G. Huhs, S. Kokott, E. Kucukbenli, A.H. Larsen, A. Lazzaro, I.V. Lebedeva, Y. Li, D. Lopez-Duran, P. Lopez-Tarifa, M. Lüders, M.A.L. Marques, J. Minar, S. Mohr, A.A. Mostofi, A. O'Cais, M.C. Payne, T. Ruh, D.G.A. Smith, J.M. Soler, D.A. Strubbe, N. Tancogne-Dejean, D. Tildesley, M. Torrent und V.W.-zhe Yu: The CECAM electronic structure library and the modular software development paradigm. The Journal of Chemical Physics 153 (2), 024117 (2020).

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Omojola, T., I.P. Silverwood und A.J. O'Malley: Molecular behaviour of methanol and dimethyl ether in H-ZSM-5 catalysts as a function of Si/Al ratio: A quasielastic neutron scattering study. Catalysis Science & Technology 10 (13), 4305–4320 (2020).

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Omojola, T. und A.C. van Veen: Competitive adsorption of oxygenates and aromatics during the initial steps of the formation of primary olefins over ZSM-5 catalysts. Catalysis Communications 140, 106010 (2020).

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Palato, S., H. Seiler, H. Baker, C. Sonnichsen, P. Brosseau und P. Kambhampati: Investigating the electronic structure of confined multiexcitons with nonlinear spectroscopies. The Journal of Chemical Physics 152 (10), 104710 (2020).

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Panosetti, C., A. Engelmann, L. Nemec, K. Reuter und J.T. Margraf: Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression. Journal of Chemical Theory and Computation 16 (4), 2181–2191 (2020).

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Papakonstantinou, G., G. Algara-Siller, D. Teschner, T. Vidaković-Koch, R. Schlögl und K. Sundmacher: Degradation study of a proton exchange membrane water electrolyzer under dynamic operation conditions. Applied Energy 280, 115911 (2020).

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Pappas, C.G., P.K. Mandal, B. Liu, B. Kauffmann, X. Miao, D. Komáromy, W. Hoffmann, C. Manz, R. Chang, K. Liu, K. Pagel, I. Huc und S. Otto: Emergence of low-symmetry foldamers from single monomers. Nature Chemistry 12, 1180–1186 (2020).

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Park, H., B. Uluca-Yazgi, S. Heumann, R. Schlögl, J. Granwehr, H. Heise und P.P.M. Schleker: Heteronuclear cross-relaxation effect modulated by the dynamics of N-functional groups in the solid state under ¹⁵N DP-MAS DNP. Journal of Magnetic Resonance 312, 106688 (2020).

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Paßler, N., A. Heßler, M. Wuttig, T. Taubner und A. Paarmann: Surface Polariton-Like s-Polarized Waveguide Modes in Switchable Dielectric Thin-Films on Polar Crystals. Advanced Optical Materials 8 (5), 1901056 (2020).

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Paßler, N., M. Jeannin und A. Paarmann: Layer-resolved absorption of light in arbitrarily anisotropic heterostructures. Physical Review B 101 (16), 165425 (2020).

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Penner, S., T. Götsch und Klötze Bernhard : Increasing Complexity Approach to the Fundamental Surface and Interface Chemistry on SOFC Anode Materials. Accounts of Chemical Research 53 (9), 1811–1821 (2020).

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Perry-Sassmannshausen, A., T. Buhr, A.J. Borovik, M. Martins, S. Reinwardt, S. Ricz, S.O. Stock, F. Trinter, A. Müller, S. Fritzsche und S. Schippers: Multiple Photodetachment of Carbon Anions via Single and Double Core-Hole Creation. Physical Review Letters 124 (8), 083203 (2020).

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Pier, A., K. Fehre, S. Grundmann, I. Vela-Perez, N. Strenger, M. Kircher, D. Tsitsonis, J.B. Williams, A. Senftleben, T. Baumert, M.S. Schöffler, P.V. Demekhin, F. Trinter, T. Jahnke und R. Dörner: Chiral photoelectron angular distributions from ionization of achiral atomic and molecular species. Physical Review Research 2 (3), 033209 (2020).

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Plodinec, M., H. Nerl, R. Farra, M.G. Willinger, E. Stotz, R. Schlögl und T. Lunkenbein: Versatile Homebuilt Gas Feed and Analysis System for Operando TEM of Catalysts at Work. Microscopy and Microanalysis 26 (2), 220–228 (2020).

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Plodinec, M., H. Nerl, F. Girgsdies, R. Schlögl und T. Lunkenbein: Insights into Chemical Dynamics and Their Impact on the Reactivity of Pt Nanoparticles during CO Oxidation by Operando TEM. ACS Catalysis 10 (5), 3183–3193 (2020).

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Ploner, K., M. Watschinger, P.D. Kheyrollahi Nezhad, T. Götsch, L. Schlicker, E.-M. Köck, A. Gurlo, A. Gili, A. Doran, L. Zhang, N. Köwitsch, M. Armbrüster, S. Vanicek, W. Wallisch, C. Thurner, B. Klötzer und S. Penner: Mechanistic insights into the catalytic methanol steam reforming performance of Cu/ZrO₂ catalysts by in situ and operando studies. Journal of Catalysis 391, 497–512 (2020).

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Porer, M., L. Rettig, E.M. Bothschafter, V. Esposito, R.B. Versteeg, P.H.M.van Loosdrecht, M. Savoini, J. Rittmann, M. Kubli, G. Lantz, O.J. Schumann, A.A. Nugroho, M. Braden, G. Ingold, S.L. Johnson, P. Beaud und U. Staub: Correlations between electronic order and structural distortions and their ultrafast dynamics in the single-layer manganite Pr_0.5Ca_1.5MnO₄. Physical Review B 101 (7), 075119 (2020).

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Puppin, M., S. Polishchuk, N. Colonna, A. Crepaldi, D.N. Dirin, O. Nazarenko, R. De Gennaro, G. Gatti, S. Roth, T. Barillot, L. Poletto, R.P. Xian, L. Rettig, M. Wolf, R. Ernstorfer, M.V. Kovalenko, N. Marzari, M. Grioni und M. Chergui: Evidence of Large Polarons in Photoemission Band Mapping of the Perovskite Semiconductor CsPbBr₃. Physical Review Letters 124 (20), 206402 (2020).

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Puring, K.J., O. Evers, M. Prokein, D. Siegmund, F. Scholten, N. Mölders, M. Renner, B. Roldan Cuenya, M. Petermann, E. Weidner und U.-P. Apfel: Assessing the Influence of Supercritical Carbon Dioxide on the Electrochemical Reduction to Formic Acid Using Carbon-Supported Copper Catalysts. ACS Catalysis 10 (21), 12783–12789 (2020).

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Qi, Y., Y. Yan, H. Sun, X. Wang, J. Cao, R. Ernstorfer und Z. Sun: Dynamical suppression of Coulomb interaction and sub-fs jitter correction in electron pulse compression. New Journal of Physics 22 (9), 093004 (2020).

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Raschpichler, C., C. Goroncy, B. Langer, E. Antonsson, B. Wassermann, C. Graf, P. Klack, T. Lischke und E. Rühl: Surface Properties and Porosity of Silica Particles Studied by Wide-Angle Soft X-ray Scattering. The Journal of Physical Chemistry C 124 (30), 16663–16674 (2020).

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Rettenmaier, C., R. Aran Ais, J. Timoshenko, R. Rizo, H. Jeon, S. Kühl, S.W. Chee, A. Bergmann und B. Roldan Cuenya: Enhanced Formic Acid Oxidation over SnO₂-decorated Pd Nanocubes. ACS Catalysis 10 (24), 14540–14551 (2020).

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Ruiz Esquius, J., G. Algara-Siller, I. Spanos, S.J. Freakley, R. Schlögl und G.J. Hutchings: Preparation of Solid Solution and Layered IrO _x-Ni(OH)₂ Oxygen Evolution Catalysts: Toward Optimizing Iridium Efficiency for OER. ACS Catalysis 10 (24), 14640–14648 (2020).

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Ruland, H., H. Song, D. Laudenschleger, S. Stürmer, S. Schmidt, J. He, K. Kähler, M. Müller und R. Schlögl: CO₂ Hydrogenation with Cu/ZnO/Al₂O₃: A Benchmark Study. ChemCatChem 12 (12), 3216–3222 (2020).

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Saak, C.-M., C. Richter, I. Unger, M. Mucke, C. Nicolas, U. Hergenhahn, C. Caleman, M. Huttula, M. Patanen und O. Björneholm: Proton dynamics in molecular solvent clusters as an indicator for hydrogen bond network strength in confined geometries. Physical Chemistry Chemical Physics 22 (6), 3264–3272 (2020).

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Sachse, R., M. Pflüger, J. Velasco Vélez, M. Sahre, J. Radnik, M. Bernicke, D. Bernsmeier, V.-D. Hodoroaba, M. Krumrey, P. Strasser, R. Kraehnert und A. Hertwig: Assessing Optical and Electrical Properties of Highly Active IrO_x Catalysts for the Electrochemical Oxygen Evolution Reaction via Spectroscopic Ellipsometry. ACS Catalysis 10 (23), 14210–14223 (2020).

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Salazar Gomez, J.I., C. Klucken, M. Sojka, G.von der Waydbrink, R. Schlögl und H. Ruland: The HüGaProp-Container: Analytical Infrastructure for the Carbon2Chem® Challenge. Chemie-Ingenieur-Technik 92 (10), 1514–1524 (2020).

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Sánchez-Bastardo, N., R. Schlögl und H. Ruland: Methane Pyrolysis for CO₂-Free H₂ Production: A Green Process to Overcome Renewable Energies Unsteadiness. Chemie-Ingenieur-Technik 92 (10), 1596–1609 (2020).

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Sandoval Diaz, L., M. Plodinec, D. Ivanov, S. Poitel, A. Hammud, H. Nerl, R. Schlögl und T. Lunkenbein: Visualizing the importance of oxide-metal phase transitions in the production of synthesis gas over Ni catalysts. Journal of Energy Chemistry 50, 178–186 (2020).

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Schneider, W.-D., F. Aumayr und U. Diebold: Highlights of the Science and Life of Peter Varga (1946-2018). e-Journal of Surface Science and Nanotechnology 18, 8–11 (2020).

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Schottelius, A., F. Mambretti, A. Kalinin, B. Beyersdorff, A. Rothkirch, C. Goy, J. Müller, N. Petridis, M. Ritzer, F. Trinter, J.M. Fernández, T.A. Ezquerra, D.E. Galli und R.E. Grisenti: Crystal growth rates in supercooled atomic liquid mixtures. Nature Materials 19 (5), 512–516 (2020).

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Schweinar, K., S. Beeg, C. Hartwig, C.R. Rajamathi, O. Kasian, S. Piccinin, M. Prieto, L.C. Tanase, D.M. Gottlob, T. Schmidt, D. Raabe, R. Schlögl, B. Gault, T. Jones und M.T. Greiner: Formation of a 2D Meta-stable Oxide by Differential Oxidation of AgCu Alloys. ACS Applied Materials and Interfaces 12 (20), 23595–23605 (2020).

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Silvestri, F., M. Prieto, A. Babuji, L.C. Tanase, L.de S. Caldas, O. Solomeshch, T. Schmidt, C. Ocal und E. Barrena: Impact of Nanomorphology on Surface Doping of Organic Semiconductors: The Pentacene-C₆₀F₄₈ Interface. ACS Applied Materials and Interfaces 12 (22), 25444–25452 (2020).

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Stocker, S., G. Csányi, K. Reuter und J.T. Margaf: Machine learning in chemical reaction space. Nature Communications 11, 5505 (2020).

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Stuke, A., C. Kunkel, D. Golze, M. Todorović, J.T. Margraf, K. Reuter, P. Rinke und H. Oberhofer: Atomic structures and orbital energies of 61,489 crystal-forming organic molecules. Scientific Data 7 (1), 58 (2020).

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Sutton, C.A., M. Boley, L.M. Ghiringhelli, M. Rupp, J. Vreeken und M. Scheffler: Identifying domains of applicability of machine learning models for materials science. Nature Communications 11, 4428 (2020).

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Tarasov, A., A. Klyushin, M. Friedrich, F. Girgsdies, R. Schlögl und E. Frei: Oxygen diffusion in Cu-based catalysts: A probe for metal support interactions. Applied Catalysis A 594, 117460 (2020).

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Thomas, D., R. Chang, E. Mucha, M. Lettow, K. Greis, S. Gewinner, W. Schöllkopf, G. Meijer und G.von Helden: Probing the conformational landscape and thermochemistry of DNA dinucleotide anions via helium nanodroplet infrared action spectroscopy. Physical Chemistry Chemical Physics 22 (33), 18400–18413 (2020).

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Timmermann, J., F. Kraushofer, N. Resch, P. Li, Y. Wang, Z. Mao, M. Riva, Y. Lee, C. Staacke, M. Schmid, C. Scheurer, G.S. Parkinson, U. Diebold und K. Reuter: IrO₂ Surface Complexions Identified through Machine Learning and Surface Investigations. Physical Review Letters 125 (20), 206101 (2020).

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Timoshenko, J., H. Jeon, I. Sinev, F. Haase, A. Herzog und B. Roldan Cuenya: Linking the evolution of catalytic properties and structural changes in copper-zinc nanocatalysts using operando EXAFS and neural-networks. Chemical Science 11 (14), 3727–3736 (2020).

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Trunschke, A., G. Bellini, M. Boniface, S. Carey, J. Dong, E. Erdem, L. Foppa, W. Frandsen, M. Geske, L.M. Ghiringhelli, F. Girgsdies, R. Hanna, M. Hashagen, M. Hävecker, G. Huff, A. Knop-Gericke, G. Koch, P. Kraus, J. Kröhnert, P. Kube, S. Lohr, T. Lunkenbein, L. Masliuk, R. Naumann d’Alnoncourt, T. Omojola, C. Pratsch, S. Richter, C. Rohner, F. Rosowski, F. Rüther, M. Scheffler, R. Schlögl, A. Tarasov, D. Teschner, O. Timpe, P. Trunschke, Y. Wang und S. Wrabetz: Towards Experimental Handbooks in Catalysis. Topics in Catalysis 63 (19-20), 1683–1699 (2020).

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Trunschke, A., C. Draxl, R. Schlögl und M. Scheffler: Digitale Katalyse. Jahrbuch / Max-Planck-Gesellschaft 2019, 11659628 (2020).

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Tsyshevsky, R.V., A.R. Head, L. Trotochaud, H. Bluhm und M.M. Kuklja: Mechanisms of Degradation of Toxic Nerve Agents: Quantum-chemical Insight into Interactions of Sarin and Soman with Molybdenum Dioxide. Surface Science 700, 121639 (2020).

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Tuitje, F., P.M. Gil, T. Helk, J. Gautier, F. Tissandier, J.-P. Goddet, A. Guggenmos, U. Kleineberg, S. Sebban, E. Oliva, C. Spielmann und M. Zürch: Nonlinear ionization dynamics of hot dense plasma observed in a laser-plasma amplifier. Light: Science & Applications 9, 187 (2020).

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Urner, L.H., I. Liko, H.-Y. Yen, K.-K. Hoi, J.R. Bolla, J. Gault, F.G. Almeida, M.-P. Schweder, D. Shutin, S. Ehrmann, R. Haag, C.V. Robinson und K. Pagel: Modular detergents tailor the purification and structural analysis of membrane proteins including G-protein coupled receptors. Nature Communications 11 (1), 564 (2020).

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Urner, L.H., M. Schulze, Y.B. Maier, W. Hoffmann, S. Warnke, I. Liko, K. Folmert, C. Manz, C.V. Robinson, R. Haaga und K. Pagel: A new azobenzene-based design strategy for detergents in membrane protein research. Chemical Science 11 (13), 3538–3546 (2020).

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Vedmedenko, E.Y., R.K. Kawakami, D.D. Sheka, P. Gambardella, A.I. Kirilyuk, A. Hirohata, C. Binek, O. Chubykalo-Fesenko, S. Sanvito, B.J. Kirby, J. Grollier, K. Everschor-Sitte, T. Kampfrath, C.Y. You und A. Berger: The 2020 magnetism roadmap. Journal of Physics D 53 (45), 453001 (2020).

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Velasco Vélez, J., C.-H. Chuang, D. Gao, Q. Zhu, D. Ivanov, H.S. Jeon, R. Arrigo, R. Mom, E. Stotz, H.-L. Wu, T. Jones, B. Roldan Cuenya, A. Knop-Gericke und R. Schlögl: On the Activity/Selectivity and Phase Stability of Thermally Grown Copper Oxides during the Electrocatalytic Reduction of CO₂. ACS Catalysis 10 (19), 11510–11518 (2020).

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Velasco Velez, J., R. Mom, L. Sandoval Diaz, L. Falling, C.-H. Chuang, D. Gao, T. Jones, Q. Zhu, R. Arrigo, B. Roldan Cuenya, A. Knop-Gericke, T. Lunkenbein und R. Schlögl: Revealing the Active Phase of Copper during the Electroreduction of CO₂ in Aqueous Electrolyte by Correlating In Situ X-ray Spectroscopy and In Situ Electron Microscopy. ACS Energy Letters 5 (6), 2106–2111 (2020).

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