Publications

Zeitschriftenartikel

Ho, C.J., S. Wright, B.E. Sauer und M.R. Tarbutt: Systematic errors arising from polarization imperfections in measurements of the electron's electric dipole moment. Physical Review Research 5 (4), 043233 (2023).

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Hofsäss, S., E. Padilla, S. Wright, S. Kray, R. Thomas, B.G. Sartakov, B. Ohayon, G. Meijer und S. Truppe: High-resolution isotope-shift spectroscopy of Cd I. Physical Review Research 5 (1), 013043 (2023).

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Zeitschriftenartikel

Hu, G., W. Ma, D. Hu, J. Wu, C. Zheng, K. Liu, X. Zhang, X. Ni, J. Chen, X. Zhang, Q. Dai, J.D. Caldwell, A. Paarmann, A. Alù, P. Li und C.-W. Qiu: Real-space nanoimaging of hyperbolic shear polaritons in a monoclinic crystal. Nature Nanotechnology 18 (1), 64–70 (2023).

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Zeitschriftenartikel

Huang, J., K. Kang, A. Schleife und P.Y. Huang: Electron Ptychography Simulations for Atomic-resolution Magnetic Imaging. Microscopy and Microanalysis 29 (Suppl 1), 282–283 (2023).

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Huart, L., M. Fournier, R. Dupuy, R. Vacheresse, M. Reinhardt, D. Cubaynes, D. Céolin, M.A.H. du Penhoat, J.P. Renault, J.-M. Guigner, A. Kumar, B. Lutet-Toti, J. Bozek, I. Ismail, L. Journel, P. Lablanquie, F. Penent, C. Nicolasa und J. Palaudoux: First (e,e) coincidence measurements on solvated sodium benzoate in water using a magnetic bottle time-of-flight spectrometer. Physical Chemistry Chemical Physics 25 (16), 11085–11092 (2023).

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Zeitschriftenartikel

Hund, S., O. Gómez-Cápiro, K. Dembélé, S. Berendts, T. Lunkenbein, H. Ruland, E.M. Heppke und M. Lerch: Fe₃Mo₃N: Crystal Structure, High-Temperature Behavior, and Catalytic Activity for Ammonia Decomposition. Zeitschrift für anorganische und allgemeine Chemie 649 (20), e202300152 (2023).

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Zeitschriftenartikel

Huss, T. und I.M. Dixon: Electronic Structure and Geometry of the Lowest ²LMCT State of Fe(III) Potential Fluorescent Emitters. Inorganic Chemistry 62 (10), 4284–4290 (2023).

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Zeitschriftenartikel

Ismail, I., A. Ferté, F. Penent, R. Guillemin, D. Peng, T. Marchenko, O. Travnikova, L. Inhester, R. Taïeb, A. Verma, N. Velasquez, E. Kukk, F. Trinter, D. Koulentianos, T. Mazza, T.M. Baumann, D.E. Rivas, Y. Ovcharenko, R. Boll, S. Dold, A.D. Fanis, M. Ilchen, M. Meyer, G. Goldsztejn, K. Li, G. Doumy, L. Young, G. Sansone, R. Dörner, M.N. Piancastelli, S. Carniato, J.D. Bozek, R. Püttner und M. Simon: Alternative Pathway to Double-Core-Hole States. Physical Review Letters 131 (25), 253201 (2023).

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Jaouen, T., A. Pulkkinen, M. Rumo, G. Kremer, B. Salzmann, C.W. Nicholson, M.-L. Mottas, E. Giannini, S. Tricot, P. Schieffer, B. Hildebrand und C. Monney: Carrier-Density Control of the Quantum-Confined 1T−TiSe₂ Charge Density Wave. Physical Review Letters 130 (22), 226401 (2023).

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Jerigova, M., Y. Markushyna, I.F. Teixeira, B. Badamdorj, M. Isaacs, D. Cruz, I. Lauermann, M.Á. Muñoz-Márquez, N.V. Tarakina, N. López-Salas, O. Savateev und P. Jimenéz-Calvo: Green Light Photoelectrocatalysis with Sulfur-Doped Carbon Nitride: Using Triazole-Purpald for Enhanced Benzylamine Oxidation and Oxygen Evolution Reactions. Advanced Science 10 (13), 2300099

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Jiménez, A.M.B., O. Sichevych, I. Spanos, S.G. Altendorf, A. Ormeci und I. Antonyshyn: Al-Pt compounds catalyzing the oxygen evolution reaction. Dalton Transactions 52 (5), 1433–1440 (2023).

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Jung, H., L. Sauerland, S. Stocker, K. Reuter und J. Margraf: Machine-learning driven global optimization of surface adsorbate geometries. npj Computational Materials 9, 114 (2023).

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Zeitschriftenartikel

Kastlunger, G., H. Heenen und N. Govindarajan: Combining First-Principles Kinetics and Experimental Data to Establish Guidelines for Product Selectivity in Electrochemical CO₂ Reduction. ACS Catalysis 13 (7), 5062–5072 (2023).

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Kazandjian, S., M. Kircher, G. Kastirke, J.B. Williams, M. Schöffler, M. Kunitski, R. Dörner, T. Miteva, S. Engin, F. Trinter, T. Jahnke und N. Sisourat: Interatomic Coulombic decay in small helium clusters. Physical Chemistry Chemical Physics 25 (37), 25711–25719 (2023).

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Khan, T., B. John, R. Niemann, A. Paarmann, M. Wolf und M. Thämer: Compact oblique-incidence nonlinear widefield microscopy with paired-pixel balanced imaging. Optics Express 31 (18), 28792–28804 (2023).

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Zeitschriftenartikel

Kirschbaum, C. und K. Pagel: Lipid Analysis by Mass Spectrometry coupled with Laser Light. Analysis & Sensing 3 (6), e202200103 (2023).

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Kirschbaum, C., R.S.E. Young, K. Greis, J.P. Menzel, S. Gewinner, W. Schöllkopf, G. Meijer, G.von Helden, T. Causon, V.R. Narreddula, B.L.J. Poad, S.J. Blanksby und K. Pagel: Establishing carbon-carbon double bond position and configuration in unsaturated fatty acids by gas-phase infrared spectroscopy. Chemical Science 14 (10), 2518–2527 (2023).

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Zeitschriftenartikel

Kitahata, H. und A.S. Mikhailov: Reaction-Induced Molecular Dancing and Boosted Diffusion of Enzymes. Journal of the Physical Society of Japan 92 (5), 054801 (2023).

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Zeitschriftenartikel

Knoop, F., T. Purcell, M. Scheffler und 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 und 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 und 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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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 und 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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Zeitschriftenartikel

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 und 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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Zeitschriftenartikel

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 und 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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Zeitschriftenartikel

Lai, K.C., C.T. Campbell und 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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Zeitschriftenartikel

Lai, K.C., D.-J. Liu und 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 und 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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Zeitschriftenartikel

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

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Zeitschriftenartikel

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

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Zeitschriftenartikel

Le, H.V., P.H. Ho, A. Trunschke, R. Schomäcker und 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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Zeitschriftenartikel

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

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Zeitschriftenartikel

Lee, S.W., A. Subramanian, F.B. Zamudio, J.Q. Zhong, S.M. Kozlov, S.K. Shaikhutdinov und 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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Zeitschriftenartikel

Lee, Y., J. Timmermann, C. Panosetti, C. Scheurer und 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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Zeitschriftenartikel

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 und J. Cunningham: The 2023 Terahertz Science and Technology Roadmap. Journal of Physics D: Applied Physics 56 (22), 223001 (2023).

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Zeitschriftenartikel

Leitherer, A., B.C. Yeo, C.H. Liebscher und 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 und 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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Zeitschriftenartikel

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 und 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 und 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 und 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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Zeitschriftenartikel

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 und 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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Zeitschriftenartikel

Litman, Y., F.P. Bonafé, A. Akkoush, H. Appel und 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 und 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 und 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 und 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 und 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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Zeitschriftenartikel

Liu, X., L. McKemmish und 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 und 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 und 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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Zeitschriftenartikel

Mairegger, T., H. Li, C. Grießer, D. Winkler, J. Filser, N. Hörmann, K. Reuter und 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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