Publications

2023

Journal Article

Lee, S.W., M. Lopez-Luna, N. Berdunov, W. Wan, S. Kunze, S.K. Shaikhutdinov and B. Roldan Cuenya: Unraveling surface structures of gallium promoted transition metal catalysts in CO₂ hydrogenation. Nature Communications 14, 4649 (2023).

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Lee, S.W., A. Subramanian, F.B. Zamudio, J.Q. Zhong, S.M. Kozlov, S.K. Shaikhutdinov and B. Roldan Cuenya: Interaction of Gallium with a Copper Surface: Surface Alloying and Formation of Ordered Structures. The Journal of Physical Chemistry C 127 (42), 20700–20709 (2023).

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Lee, Y., J. Timmermann, C. Panosetti, C. Scheurer and K. Reuter: Staged Training of Machine-Learning Potentials from Small to Large Surface Unit Cells: Efficient Global Structure Determination of the RuO₂(100)-c(2 × 2) Reconstruction and (410) Vicinal. The Journal of Physical Chemistry C 127 (35), 17599–17608 (2023).

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Leitenstorfer, A., A.S. Moskalenko, T. Kampfrath, J. Kono, E.C.- Camus, K. Peng, N. Qureshi, D. Turchinovich, K. Tanaka, A.G. Markelz, M. Havenith, C. Hough, H.J. Joyce, W.J. Padilla, B. Zhou, K.-Y. Kim, X.-C. Zhang, P.U. Jepsen, S. Dhillon, M. Vitiello, E. Linfield, A.G. Davies, M.C. Hoffmann, R. Lewis, M. Tonouchi, P. Klarskov, T. Seifert, Y.A. Gerasimenko, D. Mihailovic, R. Huber, J.L. Boland, O. Mitrofanov, P. Dean, B.N. Ellison, P.G. Huggard, S.P. Rea, C. Walker, D.T. Leisawitz, J.R. Gao, C. Li, Q. Chen, G. Valušis, V.P. Wallace, E. Pickwell-MacPherson, X. Shang, J. Hesler, N. Ridler, C.C. Renaud, I. Kallfass, T. Nagatsuma, J.A. Zeitler, D. Arnone, M.B. Johnston and J. Cunningham: The 2023 Terahertz Science and Technology Roadmap. Journal of Physics D: Applied Physics 56 (22), 223001 (2023).

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Leitherer, A., B.C. Yeo, C.H. Liebscher and L.M. Ghiringhelli: Automatic identification of crystal structures and interfaces via artificial-intelligence-based electron microscopy. npj Computational Materials 9, 179 (2023).

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Leroux, J., A. Kotobi, K. Hirsch, T. Lau, C. Ortiz-Mahecha, D. Maksimov, R. Meißner, B. Oostenrijk, M. Rossi, K. Schubert, M. Timm, F. Trinter, I. Unger, V. Zamudio-Bayer, L. Schwob and S. Bari: Mapping the electronic transitions of protonation sites in peptides using soft X-ray action spectroscopy. Physical Chemistry Chemical Physics 25 (37), 25603–25618 (2023).

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Lettow, M., K. Greis, E. Mucha, T.R. Lambeth, M. Yaman, V. Kontodimas, C. Manz, W. Hoffmann, G. Meijer, R.R. Julian, G.von Helden, M.R. Marianski and K. Pagel: Decoding the Fucose Migration Product during Mass-Spectrometric Analysis of Blood Group Epitopes. Angewandte Chemie International Edition 62 (24), e202302883 (2023).

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Li, Z.-Y., F. Horn, Y. Li, L.-H. Mou, W. Schöllkopf, H. Chen, S.-G. He and K.R. Asmis: Dinitrogen Activation in the Gas Phase: Spectroscopic Characterization of C–N Coupling in the V₃C⁺ + N₂ Reaction. Chemistry – A European Journal 29 (14), e202203384 (2023).

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Lin, C., F. Krecinic, H. Yoshino, A. Hammud, A. Pan, M. Wolf, M. Müller and T. Kumagai: Continuous-Wave Multiphoton-Induced Electron Transfer in Tunnel Junctions Driven by Intense Plasmonic Fields. ACS Photonics 10 (10), 3637–3646 (2023).

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Lin, Q., H. Lan, C. Ma, R.T. Stendall, K. Shankland, R.A. Musgrave, P.N. Horton, C. Baldauf, H.-J. Hofmann, C.P. Butts, M.M. Müller and A.J.A. Cobb: Crystal Structure and NMR of an α,δ-Peptide Foldamer Helix Shows Side-Chains are Well Placed for Bifunctional Catalysis: Application as a Minimalist Aldolase Mimic. Angewandte Chemie International Edition 62 (36), e202305326 (2023).

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Litman, Y., F.P. Bonafé, A. Akkoush, H. Appel and M. Rossi: First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images. The Journal of Physical Chemistry Letters 14 (30), 6850–6859 (2023).

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Liu, H., J. Timoshenko, L. Bai, Q. Li, M. Rüscher, C. Sun, B. Roldan Cuenya and J. Luo: Low-Coordination Rhodium Catalysts for an Efficient Electrochemical Nitrate Reduction to Ammonia. ACS Catalysis 13 (2), 1513–1521 (2023).

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Liu, P., A. Klyushin, P.C. Surendran, A. Fedorov, W. Xie, C. Zeng and X. Huang: Carbon Encapsulation of Supported Metallic Iridium Nanoparticles: An in Situ Transmission Electron Microscopy Study and Implications for Hydrogen Evolution Reaction. ACS Nano 17 (23), 24395–24403 (2023).

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Liu, S., F.P. Bonafe, H. Appel, A. Rubio, M. Wolf and T. Kumagai: Inelastic Light Scattering in the Vicinity of a Single-Atom Quantum Point Contact in a Plasmonic Picocavity. ACS Nano 17 (11), 10172–10180 (2023).

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Liu, S., S. Vijay, M. Xu, A. Cao, H. Prats, G. Kastlunger, H. Heenen and N. Govindarajan: Solvation of furfural at metal-water interfaces: Implications for aqueous phase hydrogenation reactions. The Journal of Chemical Physics 159 (8), 084702 (2023).

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Liu, X., L. McKemmish and J. Pérez-Ríos: The performance of CCSD(T) for the calculation of dipole moments in diatomics. Physical Chemistry Chemical Physics 25 (5), 4093–4104 (2023).

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Liu, X., W. Wang and J. Pérez-Ríos: Molecular dynamics-driven global potential energy surfaces: Application to the AlF dimer. The Journal of Chemical Physics 159 (14), 144103 (2023).

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Lutomski, C.A., T.J. El-Baba, J.D. Hinkle, I. Liko, J.L. Bennett, N.V. Kalmankar, A. Dolan, C. Kirschbaum, K. Greis, L.H. Urner, P. Kapoor, H.-Y. Yen, K. Pagel, C. Mullen, J.E.P. Syka and C.V. Robinson: Infrared Multiphoton Dissociation Enables Top-Down Characterization of Membrane Protein Complexes and G Protein-Coupled Receptors. Angewandte Chemie International Edition 62 (36), e202305694 (2023).

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Mairegger, T., H. Li, C. Grießer, D. Winkler, J. Filser, N. Hörmann, K. Reuter and J. Kunze-Liebhäuser: Electroreduction of CO₂ in a Non-aqueous Electrolyte-The Generic Role of Acetonitrile. ACS Catalysis 13 (9), 5780–5786 (2023).

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Maklar, J., J. Sarkar, S. Dong, Y.A. Gerasimenko, T. Pincelli, S. Beaulieu, P.S. Kirchmann, J.A. Sobota, S. Yang, D. Leuenberger, R.G. Moore, Z.-X. Shen, M. Wolf, D. Mihailovic, R. Ernstorfer and L. Rettig: Coherent light control of a metastable hidden state. Science Advances 9 (47), eadi4661 (2023).

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Margraf, J.: Science-Driven Atomistic Machine Learning. Angewandte Chemie International Edition 62 (26), e202219170 (2023).

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Margraf, J., H. Jung, C. Scheurer and K. Reuter: Exploring catalytic reaction networks with machine learning. Nature Catalysis 6 (2), 112–121 (2023).

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Marshall, C.P., J. Schumann and A. Trunschke: Achieving Digital Catalysis: Strategies for Data Acquisition, Storage and Use. Angewandte Chemie International Edition 62 (30), e202302971 (2023).

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Marshall, C.P., J. Schumann and A. Trunschke: Driving the Transformation to Digital Catalysis. Angewandte Chemie International Edition 62 (35), e202302971 (2023).

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Martini, A., D. Hursán, J. Timoshenko, M. Rüscher, F. Haase, C. Rettenmaier, E. Ortega, A. Etxebarria and B. Roldan Cuenya: Tracking the Evolution of Single-Atom Catalysts for the CO₂ Electrocatalytic Reduction Using Operando X-ray Absorption Spectroscopy and Machine Learning. Journal of the American Chemical Society 154 (31), 17351–17366 (2023).

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Matson, J., S. Waßerroth, X. Ni, M. Obst, K. Diaz-Granados, G. Carini, E. Renzi, E. Galiffi, T.G. Folland, L. Eng, J. Klopf, S. Mastel, S. Armster, V. Gambin, M. Wolf, S.C. Kehr, A. Alu, A. Paarmann and J. Caldwell: Controlling the propagation asymmetry of hyperbolic shear polaritons in beta-gallium oxide. Nature Communications 14, 5240 (2023).

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Maudet, F., A. Hammud, M. Wollgarten, V. Deshpande and C. Dubourdieu: Insights on the variability of Cu filament formation in the SiO₂ electrolyte of quantized-conductance conductive bridge random access memory devices. Nanotechnology 34 (24), 245203 (2023).

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Mirahmadi, M., B. Friedrich, B. Schmidt and J. Pérez-Ríos: Mapping atomic trapping in an optical superlattice onto the libration of a planar rotor in electric fields. New Journal of Physics 25 (2), 023024 (2023).

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Mirahmadi, M. and J. Pérez-Ríos: Ion-atom-atom three-body recombination: From the cold to the thermal regime. The Journal of Chemical Physics 158 (2), 024103 (2023).

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Mom, R., L. Sandoval Diaz, D. Gao, C.-H. Chuang, E. Carbonio, T. Jones, R. Arrigo, D. Ivanov, M. Hävecker, B. Roldan Cuenya, R. Schlögl, T. Lunkenbein, A. Knop-Gericke and J. Velasco Vélez: Assessment of the Degradation Mechanisms of Cu Electrodes during the CO₂ Reduction Reaction. ACS Applied Materials and Interfaces 15 (25), 30052–30059 (2023).

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Müller, N., R. Banu, A. Loxha, F. Schrenk, L. Lindenthal, C. Rameshan, E. Pittenauer, J. Llorca, J. Timoshenko, C. Marini and N. Barrabés: Dynamic behaviour of platinum and copper dopants in gold nanoclusters supported on ceria catalysts. Communications Chemistry 6 (1), 277 (2023).

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Müllner, S., T. Held, T. Tichter, P. Rank, D. Leykam, W. Jiang, T. Lunkenbein, T. Gerdes and C. Roth: Impact of Functional Groups in Reduced Graphene Oxide Matrices for High Energy Anodes in Lithium-Ion Batteries. Journal of the Electrochemical Society 170 (7), 070523 (2023).

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Munz, M., J. Poon, W. Frandsen, B. Roldan Cuenya and C. Kley: Nanoscale Electron Transfer Variations at Electrocatalyst–Electrolyte Interfaces Resolved by in Situ Conductive Atomic Force Microscopy. Journal of the American Chemical Society 145 (9), 5242–5251 (2023).

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Murphy, E., Y. Liu, I. Matanovic, M. Rüscher, Y. Huang, A. Ly, S. Guo, W. Zang, X. Yan, A. Martini, J. Timoshenko, B. Roldan Cuenya, I.V. Zenyuk, X. Pan, E.D. Spoerke and P. Atanassov: Elucidating electrochemical nitrate and nitrite reduction over atomically-dispersed transition metal sites. Nature Communications 14, 4554 (2023).

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Nalin, G., N.M. Novikovskiy, K. Fehre, N. Anders, D. Trabert, S. Grundmann, M. Kircher, A. Khan, R. Tomar, M. Hofmann, M. Waitz, I. Vela-Perez, G. Kastirke, J. Siebert, D. Tsitsonis, C. Küstner-Wetekam, L. Marder, J. Viehmann, F. Trinter, H. Fukuzawa, K. Ueda, J.B. Williams, A. Knie, R. Dörner, M.S. Schöffler, T. Jahnke and P.V. Demekhin: Molecular-frame differential photoelectron circular dichroism of O 1s-photoelectrons of trifluoromethyloxirane. Physical Review Research 5 (1), 013021 (2023).

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Neef, A., S. Beaulieu, S. Hammer, S. Dong, J. Maklar, T. Pincelli, R.P. Xian, M. Wolf, L. Rettig, J. Pflaum and R. Ernstorfer: Orbital-resolved observation of singlet fission. Nature 616 (7956), 275–279 (2023).

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Neef, A., M. Rossi, M. Wolf, R. Ernstorfer and H. Seiler: On the Role of Nuclear Motion in Singlet Exciton Fission: The Case of Single-Crystal Pentacene. Physica Status Solidi A 221 (1), 2300304 (2023).

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Nguyen-Ha, B.-N., N.T. Pham, P. Claes, P. Lievens, A. Fielicke, V.T. Ngan, M.T. Nguyen and E. Janssens: Small chromium-doped silicon clusters CrSi_n: structures, IR spectra, charge effect, magnetism and chirality. Physical Chemistry Chemical Physics 25 (22), 15340–15353 (2023).

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Nhat, P.V., N.T. Si, A. Fielicke, V.G. Kiselev and M.T. Nguyen: A new look at the structure of the neutral Au₁₈ cluster: hollow versus filled golden cage. Physical Chemistry Chemical Physics 25 (13), 9036–9042 (2023).

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Ni, X., G. Carini, W. Ma, E.M. Renzi, E. Galiffi, S. Wasserroth, M. Wolf, P. Li, A. Paarmann and A. Alù: Observation of directional leaky polaritons at anisotropic crystal interfaces. Nature Communications 14, 2845 (2023).

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Oener, S.: Ions block up the junction. Nature Energy 8 (12), 1313–1314 (2023).

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Oener, S., A. Bergmann and B. Roldan Cuenya: Designing active oxides for a durable oxygen evolution reaction. Nature Synthesis 2, 817–827 (2023).

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Panosetti, C., Y. Lee, A. Samtsevych and C. Scheurer: Black box vs gray box: Comparing GAP and GPrep-DFTB for ruthenium and ruthenium oxide. The Journal of Chemical Physics 158 (22), 224115 (2023).

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Paßler, N., X. Ni, G. Carini, D.N. Chigrin, A. Alù and A. Paarmann: Layer-resolved resonance intensity of evanescent polariton modes in anisotropic multilayers. Physical Review B 107 (23), 235426 (2023).

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Pellumbi, K., D. Krisch, C. Rettenmaier, H. Awada, H. Sun, L. Song, S.A. Sanden, L. Hoof, L. Messing, K.junge Puring, D. Siegmund, B. Roldan Cuenya, W. Schöfberger and U.-P. Apfel: Pushing the Ag-loading of CO₂ electrolyzers to the minimum via molecularly tuned environments. Cell Reports Physical Science 4 (12), 101746 (2023).

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Petersen, A.S., K.D. Jensen, H. Wan, A. Bagger, I. Chorkendorff, I.E.L. Stephens, J. Rossmeisl and M. Escudero-Escribano: Modeling Anion Poisoning during Oxygen Reduction on Pt Near-Surface Alloys. ACS Catalysis 13 (4), 2735–2743 (2023).

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Pincelli, T., T. Vasileiadis, S. Dong, S. Beaulieu, M.R. Dendzik, D. Zahn, S.-E. Lee, H. Seiler, Y. Qi, R.P. Xian, J. Maklar, E. Coy, N.S. Mueller, Y. Okamura, S. Reich, M. Wolf, L. Rettig and R. Ernstorfer: Observation of Multi-Directional Energy Transfer in a Hybrid Plasmonic–Excitonic Nanostructure. Advanced Materials 35 (9), 2209100 (2023).

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Pożarowska, E., L. Pleines, M. Ewert, M. Prieto, L.C. Tanase, L.de S. Caldas, A. Tiwari, T. Schmidt, J. Falta, E. Krasovskii, C. Morales and J.I. Flege: Preparation and stability of the hexagonal phase of samarium oxide on Ru(0001). Ultramicroscopy 250, 113755 (2023).

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Pramhaas, V., H. Unterhalt, H.-J. Freund and G. Rupprechter: Polarization-Dependent Sum-Frequency-Generation Spectroscopy for In Situ Tracking of Nanoparticle Morphology. Angewandte Chemie International Edition 62 (19), e202300230 (2023).

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Pramhaas, V., H. Unterhalt, H.-J. Freund and G. Rupprechter: Polarisationsabhängige Summenfrequenzspektroskopie (SFG) zur in situ Bestimmung der Nanopartikel-Morphologie. Angewandte Chemie 135 (19), e202300230 (2023).

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