Publications

Journal Article

Friedrich, B., D. Kleppner and D. Herschbach: About Roy Glauber. Natural Sciences e20220064 (2023).

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Journal Article

Fuhrich, A., J. Paier, S. Tosoni, A. Lewandowski, L. Gura, W.-D. Schneider, G. Pacchioni and H.-J. Freund: Mixed Germania-Silica Films on Ru(0001): A combined experimental and theoretical study. Israel Journal of Chemistry 63 (7-8), e202300005 (2023).

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Gelžinytė, E., S. Wengert, T.K. Stenczel, H. Heenen, K. Reuter, G. Csányi and N. Bernstein: wfl Python toolkit for creating machine learning interatomic potentials and related atomistic simulation workflows. The Journal of Chemical Physics 159 (12), 124801 (2023).

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Ghan, S., E. Diesen, C. Kunkel, K. Reuter and H. Oberhofer: Interpreting ultrafast electron transfer on surfaces with a converged first-principles Newns–Anderson chemisorption function. The Journal of Chemical Physics 158 (23), 234103 (2023).

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Glatthaar, R., F. Schmidt, A. Hammud, T. Lunkenbein, T. Okker, F. Huster, S. Seren, B.C. Greven, G. Hahn and B. Terheiden: Silver Metallization with Controlled Etch Stop Using SiO_x Layers in Passivating Contacts for Improved Silicon Solar Cell Performance. Solar RRL 7 (21), 2300491 (2023).

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Gopakumar, G., I. Unger, P. Slavíček, U. Hergenhahn, G. Öhrwall, S. Malerz, D. Céolin, F. Trinter, B. Winter, I. Wilkinson, C. Caleman, O. Muchová and E. Björneholm: Radiation damage by extensive local water ionization from two-step electron-transfer-mediated decay of solvated ions. Nature Chemistry 15 (10), 1408–1414 (2023).

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Götze, M., L. Polewski, L. Bechtella and K. Pagel: A 3D-Printed Offline Nano-ESI Source for Bruker MS Instruments. Journal of the American Society for Mass Spectrometry 34 (10), 2403–2406 (2023).

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Greis, K., C.E. Griesbach, C. Kirschbaum, G. Meijer, G.von Helden, K. Pagel and M.W. Peczuh: Characterization and Fate of a Septanosyl Ferrier Cation in the Gas and Solution Phases. The Journal of Organic Chemistry 88 (9), 5543–5553 (2023).

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Greis, K., C. Kirschbaum, K. Ober, M. Taccone, A.Y. Torres-Boy, G. Meijer, K. Pagel and G.von Helden: Infrared Spectroscopy of Fluorenyl Cations at Cryogenic Temperatures. The Journal of Physical Chemistry Letters 14 (50), 11313–11317 (2023).

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Guillemin, R., L. Inhester, M. Ilchen, T. Mazza, R. Boll, T. Weber, S. Eckart, P. Grychtol, N. Rennhack, T. Marchenko, N. Velasquez, O. Travnikova, I. Ismail, J. Niskanen, E. Kukk, F. Trinter, M. Gisselbrecht, R. Feifel, G. Sansone, D. Rolles, M. Martins, M. Meyer, M. Simon, R. Santra, T. Pfeifer, T. Jahnke and M.N. Piancastelli: Isotope effects in dynamics of water isotopologues induced by core ionization at an x-ray free-electron laser. Structural Dynamics 10 (5), 054302 (2023).

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Gura, L., M. Brinker, P. Marschalik, F. Kalass, B. Junkes, H. Junkes, M. Heyde and H.-J. Freund: The real honeycomb structure-From the macroscopic down to the atomic scale. Journal of Applied Physics 133 (21), 215305 (2023).

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Gura, L., E.A. Soares, J. Paier, F. Stavale and H.-J. Freund: Models for Reactions in Confined Space: Can Surface Science Contribute? A Review and Perspective. Topics in Catalysis 66 (15-16), 1073–1086 (2023).

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Haas, B., G. Radtke, S.C. Quillin, T.C. Lovejoy, N. Dellby, O.L. Krivanek, A. Hammud, T. Schröder and C.T. Koch: Mapping Phonon Dispersion Surfaces at Nanometer Scale. Microscopy and Microanalysis 29 (Suppl 1), 356–357 (2023).

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Hans, A., F. Trinter, P. Schmidt, S. Eckart, S. Grundmann, G. Hartmann, X. Holzapfel, C. Honisch, G. Kastirke, M. Kircher, N. Melzer, C. Ozga, C. Richter, J. Rist, M. Schöffler, D. Trabert, I. Vela-Perez, J.H. Viehmann, M. Weller, R. Dörner, U. Hergenhahn, A. Ehresmann, A. Knie, K. Gokhberg, A. Ghosh and T. Jahnke: Mechanisms of one-photon two-site double ionization after resonant inner-valence excitation in Ne clusters. Physical Review Research 5 (1), 013055 (2023).

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He, L., L. Tomaník, S. Malerz, F. Trinter, S. Trippel, M. Belina, P. Slavíček, B. Winter and J. Küpper: Specific versus Nonspecific Solvent Interactions of a Biomolecule in Water. The Journal of Physical Chemistry Letters 14 (46), 10499–10508 (2023).

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Journal Article

Hegen, O., J.I.S. Gomez, R. Schlögl and H. Ruland: The potential of NO⁺ and O₂^+• in switchable reagent ion Proton Transfer Reaction time-of-flight Mass Spectrometry. Mass Spectrometry Reviews 42 (5), 1688–1726 (2023).

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Henning, A., J.D. Bartl, L. Wolz, M. Christis, F. Rauh, M. Bissolo, T. Grünleitner, J. Eichhorn, P. Zeller, M. Amati, L. Gregoratti, J.J. Finley, B. Rieger, M. Stutzmann and I.D. Sharp: Spatially-Modulated Silicon Interface Energetics Via Hydrogen Plasma-Assisted Atomic Layer Deposition of Ultrathin Alumina. Advanced Materials Interfaces 10 (6), 2202166 (2023).

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Hergenhahn, U., J. Horn-Stanja, S. Nißl, H. Saitoh, M. Singer, T.S. Pedersen, C. Hugenschmidt and E.V. Stenson: Combined remoderation-drift scheme for positron injection into a magnetic trap. Physical Review Research 5 (2), 023172 (2023).

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Ho, C.J., S. Wright, B.E. Sauer and 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 and S. Truppe: High-resolution isotope-shift spectroscopy of Cd I. Physical Review Research 5 (1), 013043 (2023).

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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 and 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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Huang, J., K. Kang, A. Schleife and 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 and 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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Hund, S., O. Gómez-Cápiro, K. Dembélé, S. Berendts, T. Lunkenbein, H. Ruland, E.M. Heppke and 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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Huss, T. and 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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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 and 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 and 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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Journal Article

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 and 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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Journal Article

Jiménez, A.M.B., O. Sichevych, I. Spanos, S.G. Altendorf, A. Ormeci and 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 and J. Margraf: Machine-learning driven global optimization of surface adsorbate geometries. npj Computational Materials 9, 114 (2023).

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Kastlunger, G., H. Heenen and 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 and N. Sisourat: Interatomic Coulombic decay in small helium clusters. Physical Chemistry Chemical Physics 25 (37), 25711–25719 (2023).

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Journal Article

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

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Kirschbaum, C. and 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 and 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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Kitahata, H. and 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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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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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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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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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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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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