Publications

Journal Article

Knoop, F., T. Purcell, M. Scheffler and C. Carbogno: Anharmonicity in Thermal Insulators: An Analysis from First Principles. Physical Review Letters 130 (23), 236301 (2023).

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Knoop, F., M. Scheffler and C. Carbogno: Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation. Physical Review B 107 (22), 224304 (2023).

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Koehlenbeck, S.M., C.M. Mow‑Lowry, G. Bergmann, R. Kirchoff, P. Koch, G. Kühn, J. Lehmann, P. Oppermann, J. Wöhler and D.S. Wu: A study on motion reduction for suspended platforms used in gravitational wave detectors. Scientific Reports 13, 2388 (2023).

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Journal Article

Kollmannsberger, K.L., Poonam, C. Cesari, R. Khare, T. Kratky, M. Boniface, Tomanec Ondřej, Michalička Jan, E. Mosconi, A. Gagliardi, Günther Sebastian, W. Kaiser, T. Lunkenbein, S. Zacchini, J. Warnan and R.A. Fischer: Mechanistic Insights into ZIF-8 Encapsulation of Atom-Precise Pt(M) Carbonyl Clusters. Chemistry of Materials 35 (14), 5475–5486 (2023).

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Journal Article

Kordus, D., J. Jelic, M. Lopez-Luna, Divins Núria J., J. Timoshenko, S.W. Chee, C. Rettenmaier, J. Kröhnert, S. Kühl, A. Trunschke, R. Schlögl, F. Studt and B. Roldan Cuenya: Shape-Dependent CO₂ Hydrogenation to Methanol over Cu₂O Nanocubes Supported on ZnO. Journal of the American Chemical Society 145 (5), 3016–3030 (2023).

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Küstner-Wetekam, C., L. Marder, D. Bloß, C. Honisch, N. Kiefer, C. Richter, S. Rubik, R. Schaf, C. Zindel, M. Förstel, K. Gokhberg, A. Knie, U. Hergenhahn, A. Ehresmann, P. Kolorenč and A. Hans: Experimental quantification of site-specific efficiency of Interatomic Coulombic Decay after inner shell ionization. Communications Physics 6, 50 (2023).

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Journal Article

Lai, K.C., C.T. Campbell and J.W. Evans: Size-dependent diffusion of supported metal nanoclusters: mean-field-type treatments and beyond for faceted clusters. Nanoscale Horizons 8 (11), 1556–1567 (2023).

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Lai, K.C., D.-J. Liu and J.W. Evans: Nucleation-mediated reshaping of facetted metallic nanocrystals: Breakdown of the classical free energy picture. The Journal of Chemical Physics 158 (10), 104102 (2023).

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Lai, K.C., S. Matera, C. Scheurer and K. Reuter: A fuzzy classification framework to identify equivalent atoms in complex materials and molecules. The Journal of Chemical Physics 159 (2), 024129 (2023).

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Langer, M.F., J.T. Frank and F. Knoop: Stress and heat flux via automatic differentiation. The Journal of Chemical Physics 159 (17), 174105 (2023).

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Langer, M.F., F. Knoop, C. Carbogno, M. Scheffler and M. Rupp: Heat flux for semilocal machine-learning potentials. Physical Review B 108 (10), L100302 (2023).

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Journal Article

Le, H.V., P.H. Ho, A. Trunschke, R. Schomäcker and A. Thomas: Stepwise conversion of methane to methanol on Cu and Fe/zeolites prepared in solid state: the effect of zeolite type and activation temperature. Journal of Chemical Technology and Biotechnology 98 (11), 2716–2725 (2023).

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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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Lu, H., G. Koknat, Y. Yao, J. Hao, X. Qin, C. Xiao, R. Song, F. Merz, M. Rampp, S. Kokott, C. Carbogno, T. Li, G. Teeter, M. Scheffler, J.J. Berry, D.B. Mitzi, J.L. Blackburn, V. Blum and M.C. Beard: Electronic Impurity Doping of a 2D Hybrid Lead Iodide Perovskite by Bi and Sn. PRX Energy 2 (2), 023010 (2023).

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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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