Publications

2022

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Schewe, H.C., E. Muchova, T. Buttersack, D. Stemer, R. Seidel, S. Thümer, P. Slavicek and B. Winter: Observation of Intermolecular Coulombic Decay and Shake-up Satellites in Liquid Ammonia. Structural Dynamics 9 (4), 044901 (2022).

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Schippers, S., A. Hamann, A. Perry-Sassmannshausen, T. Buhr, A. Müller, M. Martins, S. Reinwardt, F. Trinter and S. Fritzsche: Multiple photodetachment of oxygen anions via K-shell excitation and ionization: Direct double-detachment processes and subsequent deexcitation cascades. Physical Review A 106 (1), 013114 (2022).

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Schittkowski, J., B. Zeidler-Fandrich, T. Müller, R. Schlögl and H. Ruland: The Carbon2Chem_® Laboratory in Oberhausen - A Workplace for Lab-Scale Setups within the Cross-Industrial Project. Chemie-Ingenieur-Technik 94 (10), 1397–1404 (2022).

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Schlögl, R.: Chemical Batteries with CO₂. Angewandte Chemie International Edition 61 (7), e202007397 (2022).

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Schlögl, R.: Chemische Batterien mit CO₂. Angewandte Chemie 134 (7), e202007397 (2022).

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Schlögl, R.: Interfacial catalytic materials; challenge for inorganic synthetic chemistry. Zeitschrift für Naturforschung B 77 (6), 475–485 (2022).

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Schmidt, B. and B. Friedrich: Quantum carpets from tumbling molecules: Manipulating molecular rotation by electromagnetic fields. Research Outreach (129), 10–13 (2022).

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Schöllkopf, W.: Matter-wave optics: Observing an ultracold atomic cloud expanding in free fall. Natural Sciences 2 (1), e20210102 (2022).

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Schönweger, G., A. Petraru, M.R. Islam, N. Wolff, B. Haas, A. Hammud, C. Koch, L. Kienle, H. Kohlstedt and S. Fichtner: From Fully Strained to Relaxed: Epitaxial Ferroelectric Al_1-xSc_xN for III-N Technology. Advanced Functional Materials 32 (21), 2109632 (2022).

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Schreck, S., E. Diesen, M. Dell’Angela, C. Liu, M. Weston, F. Capotondi, H. Ogasawara, J. LaRue, R. Costantini, M. Beye, P.S. Miedema, J.H. Stenlid, J. Gladh, B. Liu, H.-Y. Wang, F. Perakis, F. Cavalca, S. Koroidov, P. Amann, E. Pedersoli, D. Naumenko, I. Nikolov, L. Raimondi, F. Abild-Pedersen, T.F. Heinz, J. Voss, A.C. Luntz and A. Nilsson: Atom-Specific Probing of Electron Dynamics in an Atomic Adsorbate by Time-Resolved X-Ray Spectroscopy. Physical Review Letters 129 (27), 276001 (2022).

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Schüler, M., T. Pincelli, S. Dong, T.P. Devereaux, M. Wolf, L. Rettig, R. Ernstorfer and S. Beaulieu: Polarization-Modulated Angle-Resolved Photoemission Spectroscopy: Toward Circular Dichroism without Circular Photons and Bloch Wave-function Reconstruction. Physical Review X 12 (1), 011019 (2022).

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Schwarz, J., F. Kielgast, I. Baev, S. Reinwardt, F. Trinter, S. Klumpp, A. Perry-Sassmannshausen, T. Buhr, S. Schippers, A. Müller, S. Bari, V. Mondes, R. Flesch, E. Rühl and M. Martins: X-Ray absorption spectroscopy of H₃O⁺. Physical Chemistry Chemical Physics 24 (38), 23119–23127 (2022).

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Seifert, T.S., L. Cheng, Z. Wei, T. Kampfrath and J. Qi: Spintronic sources of ultrashort terahertz electromagnetic pulses. Applied Physics Letters 120 (18), 180401 (2022).

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Seymour, J.M., E. Gousseva, R.A. Bennett, A.I. Large, G. Held, D. Hein, G. Wartner, W. Quevedo, R. Seidel, C. Kolbeck, C.J. Clarke, R.M. Fogarty, R.A. Bourne, R.G. Palgrave, P.A. Hunt and K.R.J. Lovelock: Resonant X-ray photoelectron spectroscopy: identification of atomic contributions to valence states. Faraday Discussions 236, 389–411 (2022).

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Shadravan, V., A. Cao, V.J. Bukas, M.K. Grønborg, C.D. Damsgaard, Z. Wang, J. Kibsgaard, J.K. Nørskov and I. Chorkendorff: Enhanced promotion of Ru-based ammonia catalysts by in situ dosing of Cs. Energy & Environmental Science 15 (8), 3310–3320 (2022).

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Sharma, S., H.M. Zeeshan, M. Panahi, Y. Jin, M. Yan, Y. Jin, K. Li, P. Zeller, A. Efimenko, A. Makarova, D. Smirnov, B. Paulus, E. Voloshina and Y. Dedkov: Stability of van der Waals FePX₃ materials (X: S, Se) for water-splitting applications. 2D Materials 10 (1), 014008 (2022).

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Shin, D., S. Bhandari, M.F. Tesch, S.A. Bonke, F. Jaouen, S. Chabbra, C. Pratsch, A. Schnegg and A.K. Mechler: Reduced formation of peroxide and radical species stabilises iron-based hybrid catalysts in polymer electrolyte membrane fuel cells. Journal of Energy Chemistry 65, 433–438 (2022).

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Signorell, R. and B. Winter: Photoionization of the aqueous phase: Clusters, droplets and liquid jets. Physical Chemistry Chemical Physics 24 (22), 13438–13460 (2022).

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Singh, V.K., M. Krajčí, S. Sarkar, M. Balal, S. Barman, P. Sadhukhan, A. Gloskovskii, M. Feuerbacher, C. Thomas, P. Ebert, E. Rotenberg, K. Horn and S.R. Barman: Electronic structure of β−Al₃Mg₂ and Al₁₃Fe₄ complex metallic alloys. Physical Review B 105 (20), 205107 (2022).

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Soares, E.A., J. Paier, L. Gura, K. Burson, C. Ryczek, Z. Yang, F. Stavale, M. Heyde and H.-J. Freund: Structure and registry of the silica bilayer film on Ru(0001) as viewed by LEED and DFT. Physical Chemistry Chemical Physics 24 (48), 29721–29730 (2022).

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Staacke, C., T. Huss, J. Margraf, K. Reuter and C. Scheurer: Tackling Structural Complexity in Li₂S-P₂S₅ Solid-State Electrolytes Using Machine Learning Potentials. Nanomaterials 12 (17), 2950 (2022).

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Staacke, C., S. Wengert, C. Kunkel, G. Csányi, K. Reuter and J. Margraf: Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machine-learning enhanced electron density model. Machine Learning: Science and Technology 3 (1), 015032 (2022).

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Starr, D.E., M. Hävecker, A. Knop-Gericke, M. Favaro, S. Vadilonga, M. Mertin, G. Reichardt, J.-S. Schmidt, F. Siewert, R. Schulz, J. Viefhaus, C. Jung and R. van de Krol: The Berlin Joint Lab for Electrochemical Interfaces, BElChem: A Facility for In-situ and Operando NAP-XPS and NAP-HAXPES Studies of Electrochemical Interfaces at BESSY II. Synchrotron Radiation News 35 (3), 54–60 (2022).

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Stegmaier, S., K. Reuter and C. Scheurer: Exploiting Nanoscale Complexion in LATP Solid-State Electrolyte via Interfacial Mg²⁺ Doping. Nanomaterials 12 (17), 2912 (2022).

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Steinbrügge, R., S. Kühn, F. Nicastro, M.F. Gu, M. Togawa, M. Hoesch, J. Seltmann, I. Sergeev, F. Trinter, S. Bernitt, C. Shah, M.A. Leutenegger and J.R.C. López-Urrutia: X-Ray Photoabsorption of Density-sensitive Metastable States in Ne VII, Fe XXII, and Fe XXIII. The Astrophysical Journal 941 (2), 188 (2022).

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Stocker, S., J. Gasteiger, F. Becker, S. Günnemann and J. Margraf: How robust are modern graph neural network potentials in long and hot molecular dynamics simulations? Machine Learning: Science and Technology 3 (4), 045010 (2022).

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Streibel, V., J. Velasco Vélez, D. Teschner, E. Carbonio, A. Knop-Gericke, R. Schlögl and T. Jones: Merging operando and computational X-ray spectroscopies to study the oxygen evolution reaction. Current Opinion in Electrochemistry 35, 101039 (2022).

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Szekeres, G.P., K. Pagel and Z. Heiner: Analytical challenges of glycosaminoglycans at biological interfaces. Analytical and Bioanalytical Chemistry 414 (1), 85–93 (2022).

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Tantardini, C., S. Kokott, X. Gonze, S.V. Levchenko and W.A. Saidi: “Self-trapping” in solar cell hybrid inorganic-organic perovskite absorbers. Applied Materials Today 26, 101380 (2022).

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Teale, A.M., T. Helgaker, A. Savin, C. Adamo, B. Aradi, A.V. Arbuznikov, P.W. Ayers, E.J. Baerends, V. Barone, P. Calaminici, E. Cancès, E.A. Carter, P.K. Chattaraj, H. Chermette, I. Ciofini, T.D. Crawford, F.D. Proft, J.F. Dobson, C. Draxl, T. Frauenheim, E. Fromager, P. Fuentealba, L. Gagliardi, G. Galli, J. Gao, P. Geerlings, N. Gidopoulos, P.M.W. Gill, P. Gori-Giorgi, A. Görling, T. Gould, S. Grimme, O. Gritsenko, H.J.A. Jensen, E.R. Johnson, R.O. Jones, M. Kaupp, A.M. Köster, L. Kronik, A.I. Krylov, S. Kvaal, A. Laestadius, M. Levy, M. Lewin, S. Liu, P.-F. Loos, N.T. Maitra, F. Neese, J.P. Perdew, K. Pernal, P. Pernot, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D.R. Salahub, M. Scheffler, P. Schwerdtfeger, V.N. Staroverov, J. Sun, E. Tellgren, D.J. Tozer, S.B. Trickey, C.A. Ullrich, A. Vela, G. Vignale, T.A. Wesolowski, X. Xu and W. Yang: DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics 24 (47), 28700–28781 (2022).

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Tesch, M.F., S.A. Bonke, R. Golnak, J. Xiao, A.N. Simonov and R. Schlögl: Vacuum compatible flow-cell for high-quality in situ and operando soft X-ray photon-in–photon-out spectroelectrochemical studies of energy materials. Electrochemical Science Advances 2 (6), e2100141 (2022).

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Thum, L., W. Riedel, N. Milojevic, C. Guan, A. Trunschke, K.-P. Dinse, T. Risse, R. Schomäcker and R. Schlögl: Transition-Metal-Doping of CaO as Catalyst for the OCM Reaction, a Reality Check. Frontiers in Chemistry 10, 768426 (2022).

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Timoshenko, J., A. Bergmann, C. Rettenmaier, A. Herzog, R. Aran Ais, H. Jeon, F. Haase, U. Hejral, P. Grosse, S. Kühl, E. Davis, J. Tian, O. Magnussen and B. Roldan Cuenya: Steering the structure and selectivity of CO₂ electroreduction catalysts by potential pulses. Nature Catalysis 5 (4), 259–267 (2022).

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Tømterud, M., S.D. Eder, C. Büchner, M. Heyde, H.-J. Freund, J.R. Manson and B. Holst: Variation of bending rigidity with material density: bilayer silica with nanoscale holes. Physical Chemistry Chemical Physics 24 (30), 17941–17945 (2022).

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Tran, H.P., H.N. Nong, H.-S. Oh, M. Klingenhof, M. Kroschel, B. Paul, J. Hübner, D. Teschner and P. Strasser: Catalyst-Support Surface Charge Effects on Structure and Activity of IrNi-Based Oxygen Evolution Reaction Catalysts Deposited on Tin-Oxide Supports. Chemistry of Materials 34 (21), 9350–9363 (2022).

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Trinter, F., T. Miteva, M. Weller, A. Hartung, M. Richter, J.B. Williams, A. Gatton, B. Gaire, J. Sartor, A.L. Landers, B. Berry, I. Ben-Itzhak, N. Sisourat, V. Stumpf, K. Gokhberg, R. Dörner, T. Jahnke and T. Weber: Ultrafast temporal evolution of interatomic Coulombic decay in NeKr dimers. Chemical Science 13 (6), 1789–1800 (2022).

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Triptow, J., G. Meijer, A. Fielicke, O. Dopfer and M. Green: Comparison of Conventional and Nonconventional Hydrogen Bond Donors in Au^- Complexes. The Journal of Physical Chemistry A 126 (24), 3880–3892 (2022).

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Trunschke, A.: Prospects and challenges for autonomous catalyst discovery viewed from an experimental perspective. Catalysis Science & Technology 12 (11), 3650–3669 (2022).

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Türk, H., T. Götsch, F. Schmidt, A. Hammud, D. Ivanov, J.L.G.(B. de Haart, I.C. Vinke, R.-A. Eichel, R. Schlögl, K. Reuter, A. Knop-Gericke, T. Lunkenbein and C. Scheurer: Sr Surface Enrichment in Solid Oxide Cells - Approaching the Limits of EDX Analysis by Multivariate Statistical Analysis and Simulations. ChemCatChem 14 (19), e202200300 (2022).

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Türk, H., E. Landini, C. Kunkel, J. Margraf and K. Reuter: Assessing Deep Generative Models in Chemical Composition Space. Chemistry of Materials 34 (21), 9455–9467 (2022).

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Uhl, D., A. Wituschek, R. Michiels, F. Trinter, T. Jahnke, E. Allaria, C. Callegari, M. Danailov, M.D. Fraia, O. Plekan, U. Bangert, K. Dulitz, F. Landmesser, M. Michelbach, A. Simoncig, M. Manfredda, S. Spampinati, G. Penco, R.J. Squibb, R. Feifel, T. Laarmann, M. Mudrich, K.C. Prince, G. Cerullo, L. Giannessi, F. Stienkemeier and L. Bruder: Extreme Ultraviolet Wave Packet Interferometry of the Autoionizing HeNe Dimer. The Journal of Physical Chemistry Letters 13 (36), 8470–8476 (2022).

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Vadilonga, S., P. Dumas, U. Schade, K. Holldack, K. Hinrichs, G. Reichardt, T. Gerber, A. Vollmer, J.P. Hofmann, H. Oertel, B. Rech, R. Schlögl, J. Viefhaus and H. Bluhm: Optical Layout and Endstation Concept for the Enhanced Liquid Interface Spectroscopy and Analysis (ELISA) Beamline at BESSY-II. Synchrotron Radiation News 35 (3), 67–72 (2022).

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Velasco Vélez, J., D. Bernsmeier, T. Jones, P. Zeller, E. Carbonio, C.-H. Chuang, L. Falling, V. Streibel, R. Mom, A. Hammud, M. Hävecker, R. Arrigo, E. Stotz, T. Lunkenbein, A. Knop-Gericke, R. Krähnert and R. Schlögl: The rise of electrochemical NAPXPS operated in the soft X-ray regime exemplified by the oxygen evolution reaction on IrO_x electrocatalysts. Faraday Discussions 236, 103–125 (2022).

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Velasco Vélez, J., Y.-Y. Chin, M.-H. Tsai, O.J. Burton, R. Wang, S. Hofmann, W.-H. Hsu, T. Ohigashi, W.-F. Pong and C.-H. Chuang: Evidence of synergistic electrocatalysis at a cobalt oxide–graphene interface through nanochemical mapping of scanning transmission X-ray microscopy. Chinese Journal of Physics 76, 135–144 (2022).

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Vogel, T., A. Omar, S. Mansourzadeh, F. Wulf, N. Martín Sabanés, M. Müller, T.S. Seifert, A. Weigel, G. Jakob, M. Kläui, I. Pupeza, T. Kampfrath and C.J. Saraceno: Average power scaling of THz spintronic emitters efficiently cooled in reflection geometry. Optics Express 30 (12), 20451–20468 (2022).

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Walter, N., M. Doppelbauer, S. Marx, J. Seifert, X. Liu, J. Pérez-Ríos, B.G. Sartakov, S. Truppe and G. Meijer: Spectroscopic characterization of the a³Π state of aluminum monofluoride. The Journal of Chemical Physics 156 (12), 124306 (2022).

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Walter, N., J. Seifert, S. Truppe, H.C. Schewe, B.G. Sartakov and G. Meijer: Spectroscopic characterization of singlet-triplet doorway states of aluminum monofluoride. The Journal of Chemical Physics 156 (18), 184301 (2022).

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Wan, H., A. Bagger and J. Rossmeisl: Limitations of Electrochemical Nitrogen Oxidation toward Nitrate. The Journal of Physical Chemistry Letters 13 (38), 8928–8934 (2022).

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Wan, W., J. Geiger, N. Berdunov, M. Lopez-Luna, S.W. Chee, N. Daelman, N. López, S.K. Shaikhutdinov and B. Roldan Cuenya: Highly Stable and Reactive Platinum Single Atoms on Oxygen Plasma-Functionalized CeO₂ Surfaces: Nanostructuring and Peroxo Effects. Angewandte Chemie 134 (20), e202112640 (2022).

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Wan, W., J. Geiger, N. Berdunov, M. Lopez-Luna, S.W. Chee, N. Daelman, N. López, S.K. Shaikhutdinov and B. Roldan Cuenya: Highly Stable and Reactive Platinum Single Atoms on Oxygen Plasma-Functionalized CeO₂ Surfaces: Nanostructuring and Peroxo Effects. Angewandte Chemie International Edition 61 (20), e202112640 (2022).

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