Publikationen

Zeitschriftenartikel

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

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Opalka, D., C. Scheurer und 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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Ouyang, R., E. Ahmetcik, C. Carbogno, M. Scheffler und 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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Panafidin, M.A., A.V. Bukhtiyarov, A. Klyushin, I.P. Prosvirin, I.A. Chetyrin und 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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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 und 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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Park, H., P.P.M. Schleker, Z. Liu, N. Kowalew, T. Stamm, R. Schlögl, R.-A. Eichel, S. Heumann und 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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Paßler, N. und 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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Paßler, N., I. Razdolski, D.S. Katzer, D.F. Storm, J.D. Caldwell, M. Wolf und 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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Zeitschriftenartikel

Piontek, S., K.junge Puring, D. Siegmund, M. Smialkowski, I. Sinev, D. Tetzlaff, B. Roldan Cuenya und 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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Plaisance, C.P., S.D. Beinlich und 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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Plodinec, M., I. Grčić, M.G. Willinger, A. Hammud, X. Huang, I. Panžić und 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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Pohl, M.N., E. Muchová, R. Seidel, H. Ali, Š. Sršeň, I. Wilkinson, B. Winter und P. Slavíček: Do water's electrons care about electrolytes? Chemical Science 10 (3), 848–865 (2019).

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Porterfield, J.P., L. Satterthwaite, S. Eibenberger, D. Patterson und 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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Preikschas, P., J. Bauer, X. Huang, S. Yao, R.N. d’Alnoncourt, R. Kraehnert, A. Trunschke, F. Rosowski und 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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Prieto, M., T. Schmidt, S.K. Shaikhutdinov und H.-J. Freund: Chemische Reaktionen in eingegrenzten Räumen. Jahrbuch / Max-Planck-Gesellschaft 11659628 (2019).

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Puppin, M., Y. Deng, C. Nicholson, J. Feldl, N. Schröter, H. Vita, P.S. Kirchmann, C. Monney, L. Rettig, M. Wolf und 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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Zeitschriftenartikel

Qiu, H., H. Kuhlenbeck, E. Bauer und 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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Raimbault, N., V. Athavale und M. Rossi: Anharmonic effects in the low-frequency vibrational modes of aspirin and paracetamol crystals. Physical Review Materials 3 (05), 053605 (2019).

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Raimbault, N., A. Grisafi, M. Ceriotti und M. Rossi: Using Gaussian Process Regression to Simulate the Vibrational Raman Spectra of Molecular Crystals. New Journal of Physics 21 (10), 105001 (2019).

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Ratchford, D.C., C. Winta, I. Chatzakis, C.T. Ellis, N. Paßler, J. Winterstein, P. Dev, I. Razdolski, J.R. Matson, J.R. Nolen, J.G. Tischler, I. Vurgaftman, M.B. Katz, N. Nepal, M.T. Hardy, J.A. Hachtel, J.C. Idrobo, T.L. Reinecke, A.J. Giles, D.S. Katzer, N.D. Bassim, R.M. Stroud, M. Wolf, A. Paarmann und J.D. Caldwell: Controlling the Infrared Dielectric Function through Atomic-Scale Heterostructures. ACS Nano 13 (6), 6730–6741 (2019).

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Razdolski, I., A.L. Chekhov, A.I. Stognij und A. Stupakiewicz: Ultrafast transport and relaxation of hot plasmonic electrons in metal-dielectric heterostructures. Physical Review B 100 (4), 045412 (2019).

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Ren, T., Z. Han, P. Ying, X. Li, X. Li, X. Lin, D. Sarker und J. Cui: Manipulating Localized Vibrations of Interstitial Te for Ultra-High Thermoelectric Efficiency in p-Type Cu–In–Te Systems. ACS Applied Materials and Interfaces 11 (35), 32192–32199 (2019).

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Rettig, L., A. Caviezel, S.O. Mariager, G. Ingold, C. Dornes, S.-W. Huang, J.A. Johnson, M. Radovic, T. Huber, T. Kubacka, A. Ferrer, H.T. Lemke, M. Chollet, D. Zhu, J.M. Glownia, M. Sikorski, A. Robert, M. Nakamura, M. Kawasaki, Y. Tokura, S.L. Johnson, P. Beaud und U. Staub: Disentangling transient charge order from structural dynamics contributions during coherent atomic motion studied by ultrafast resonant x-ray diffraction. Physical Review B 99 (13), 134302 (2019).

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Richter, N.F., F.E. Feiten, J. Pal, A. Plucienik, E. Emmez, S.K. Shaikhutdinov, H. Kuhlenbeck, T. Risse, H.-J. Freund, I. Goikoetxea, R. Włodarczyk und J. Sauer: Characterization of Phonon Vibrations of Silica Bilayer Films. The Journal of Physical Chemistry C 123 (12), 7110–7117 (2019).

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Rizo Parraga, R. und B. Roldan Cuenya: Shape-Controlled Nanoparticles as Anodic Catalysts in Low Temperature Fuel Cells. ACS Energy Letters 4 (6), 1484–1495 (2019).

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Rohloff, M., S. Cosgun, C. Massué, T. Lunkenbein, A. Senyshyn, M. Lerch, A. Fischer und M. Behrens: The role of synthesis conditions for structural defects and lattice strain in β-TaON and their effect on photo- and photoelectrocatalysis. Zeitschrift für Naturforschung B 74 (1), 71–83 (2019).

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Zeitschriftenartikel

Ronneburg, H., M. Trapp, R. Cubitt, L. Silvi, S. Cap, M. Ballauff und S. Risse: Surface structure inhibited lithiation of crystalline silicon probed with operando neutron reflectivity. Energy Storage Materials 18, 182–189 (2019).

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Zeitschriftenartikel

Sauceda, H.E., S. Chmiela, I. Poltavsky, K.-R. Müller und A. Tkatchenko: Molecular force fields with gradient-domain machine learning: Construction and application to dynamics of small molecules with coupled cluster forces. The Journal of Chemical Physics 150 (11), 114102 (2019).

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Zeitschriftenartikel

Scherzer, M., F. Girgsdies, E. Stotz, M.G. Willinger, E. Frei, R. Schlögl, U. Pietsch und T. Lunkenbein: Electrochemical Surface Oxidation of Copper Studied by in Situ Grazing Incidence X-ray Diffraction. The Journal of Physical Chemistry C 123 (21), 13253–13262 (2019).

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Schewski, R., K. Lion, A. Fiedler, C. Wouters, A. Popp, S.V. Levchenko, T. Schulz, M. Schmidbauer, S. Bin Anooz, R. Grüneberg, Z. Galazka, G. Wagner, K. Irmscher, M. Scheffler, C. Draxl und M. Albrecht: Step-flow growth in homoepitaxy of β-Ga₂O₃ (100)-The influence of the miscut direction and faceting. APL Materials 7 (2), 022515 (2019).

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Zeitschriftenartikel

Schlögl, R.: Put the Sun in the Tank: Future Developments in Sustainable Energy Systems. Angewandte Chemie International Edition 58 (1), 343–348 (2019).

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Schlögl, R.: Pack die Sonne in den Tank: Zur Weiterentwicklung nachhaltiger Energiesysteme. Angewandte Chemie 131 (1), 349–354 (2019).

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Schmidt, T., H. Marchetto, U. Groh, R.H. Fink und E. Umbach: Complex Monolayer Growth Dynamics of a Highly Symmetric Molecule: NTCDA on Ag(111). The Journal of Physical Chemistry C 123 (13), 8244–8255 (2019).

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Zeitschriftenartikel

Scholten, F., I. Sinev, M. Bernal und B. Roldan Cuenya: Plasma-Modified Dendritic Cu Catalyst for CO₂ Electroreduction. ACS Catalysis 9 (6), 5496–5502 (2019).

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Zeitschriftenartikel

Seiler, H., S. Palato, C. Sonnichsen, H. Baker, E. Socie, D.P. Strandell und P. Kambhampati: Two-dimensional electronic spectroscopy reveals liquid-like lineshape dynamics in CsPbI₃ perovskite nanocrystals. Nature Communications 10, 4962 (2019).

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Shang, H., A. Argondizzo, S. Tan, J. Zhao, P. Rinke, C. Carbogno, M. Scheffler und H. Petek: Electron-phonon coupling in d-electron solids: A temperature-dependent study of rutile TiO₂ by first-principles theory and two-photon photoemission. Physical Review Research 1 (3), 033153 (2019).

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Shen, T., Z. Zhu, I.Y. Zhang und M. Scheffler: Massive-parallel Implementation of the Resolution-of-Identity Coupled-cluster Approaches in the Numeric Atom-centered Orbital Framework for Molecular Systems. Journal of Chemical Theory and Computation 15 (9), 4721–4734 (2019).

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Sirotina, A.P., C. Callaert, A.A. Volykhov, A.S. Frolov, J. Sánchez-Barriga, A. Knop-Gericke, J. Hadermann und L.V. Yashina: Mechanistic Studies of Gas Reactions with Multicomponent Solids: What Can We Learn By Combining NAP XPS and Atomic Resolution STEM/EDX? The Journal of Physical Chemistry C 123 (43), 26201–26210 (2019).

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Sorek, E., J. Ankri, G. Arbiv, R. Mol, I. Popov, H.-J. Freund, S.K. Shaikhutdinov und M. Asscher: Acetylene Reactivity on Pd-Cu Nanoparticles Supported on Thin Silica Films: The Role of the Underlying Substrate. The Journal of Physical Chemistry C 123 (28), 17425–17431 (2019).

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Spanos, I., M.F. Tesch, M. Yu, H. Tüysüz, J. Zhang, X. Feng, K. Muellen, R. Schlögl und A.K. Mechler: Facile Protocol for Alkaline Electrolyte Purification and Its Influence on a Ni–Co Oxide Catalyst for the Oxygen Evolution Reaction. ACS Catalysis 9, 8165–8170 (2019).

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Spöri, C., P. Briois, H.N. Nong, T. Reier, A. Billard, S. Kühl, D. Teschner und P. Strasser: Experimental Activity Descriptors for Iridium-Based Catalysts for the Electrochemical Oxygen Evolution Reaction (OER). ACS Catalysis 9, 6653–6663 (2019).

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Zeitschriftenartikel

Sterrer, M., N. Nilius, S.K. Shaikhutdinov, M. Heyde, T. Schmidt und H.-J. Freund: Interaction of water with oxide thin film model systems. Journal of Materials Research 34 (3), 360–378 (2019).

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Stimper, V., S. Bauer, R. Ernstorfer, B. Schölkopf und R.P. Xian: Multidimensional Contrast Limited Adaptive Histogram Equalization. IEEE Access 7, 165437–165447 (2019).

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Stuke, A., M. Todorović, M. Rupp, C. Kunkel und K. Ghosh: Chemical diversity in molecular orbital energy predictions with kernel ridge regression. The Journal of Chemical Physics 150 (20), 204121 (2019).

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Sutton, C.A., L.M. Ghiringhelli, T. Yamamoto, Y. Lysogorskiy, L. Blumenthal, T. Hammerschmidt, J.R. Golebiowski, X. Liu, A. Ziletti und M. Scheffler: Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition. npj Computational Materials 5, 111 (2019).

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Tarasov, A., F. Seitz, R. Schlögl und E. Frei: In Situ Quantification of Reaction Adsorbates in Low-Temperature Methanol Synthesis on a High-Performance Cu/ZnO:Al Catalyst. ACS Catalysis 9 (6), 5537–5544 (2019).

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Tesch, M., S. Bonke, T. Jones, M. Shaker, J. Xiao, K. Skorupska, R. Mom, J. Melder, P. Kurz, A. Knop-Gericke, R. Schlögl, R. Hocking und A.N. Simonov: Evolution of Oxygen–Metal Electron Transfer and Metal Electronic States During Manganese Oxide Catalyzed Water Oxidation Revealed with In Situ Soft X‐Ray Spectroscopy. Angewandte Chemie International Edition 58 (11), 3426–3432 (2019).

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Zeitschriftenartikel

Tesch, M., S. Bonke, T. Jones, M. Shaker, J. Xiao, K. Skorupska, R. Mom, J. Melder, P. Kurz, A. Knop-Gericke, R. Schlögl, R. Hocking und A.N. Simonov: Evolution of Oxygen–Metal Electron Transfer and Metal Electronic States During Manganese Oxide Catalyzed Water Oxidation Revealed with In Situ Soft X-Ray Spectroscopy. Angewandte Chemie 131 (11), 3464–3470 (2019).

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