Publikationen

Zeitschriftenartikel

Jin, L., F.P. Bereck, J. Granwehr und C. Scheurer: Extending Equivalent Circuit Models for State of Charge and Lifetime Estimation. Electrochemical Science Advances 5 (2), e202400024 (2025).

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John, A.S., S. Xiang, H. Flayhart, E. Ortega, Q. Qian, N.A. Deskins, B. Roldan Cuenya, J. Rochford, A.I. Frenkel und G. Li: Enhanced Solar CO₂ Reduction Using Single Cobalt Sites on Carbon Nitride Modified with a Dianhydride. The Journal of Physical Chemistry C 129 (15), 7327–7334 (2025).

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John, B., S. Kaur, M. Wolf, M. Thämer und A.P. Fellows: Using phase-resolved vibrational sum-frequency imaging to probe the impact of head-group functionality on hierarchical domain structure in lipid membranes. Faraday Discussions, im Druck.

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Kaur, H., S. Thürmer, S. Gholami, B. Credidio, F. Trinter, D. Vasconcelos, R. Marinho, J. Pinheiro, H. Bluhm, A.N. de Brito, G. Öhrwall, B. Winter und O. Björneholm: Boosting aerosol surface effects: strongly enhanced cooperative surface propensity of atmospherically relevant organic molecular ions in aqueous solution. Atmospheric Chemistry and Physics 25 (6), 3503–3518 (2025).

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Kaur, H., W. Wang, J. Pérez-Ríos, B. Martínez-Haya, B. Redlich und S. Brünken: Gas-Phase Vibrational Spectra of [C₂H₅O₂]⁺ Isomers: Protonated Glycolaldehyde, Acetic Acid, and Methyl Formate. ACS Earth and Space Chemistry, im Druck.

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Keller, E., V. Blum, K. Reuter und J. Margraf: Exploring atom-pairwise and many-body dispersion corrections for the BEEF-vdW functional. The Journal of Chemical Physics 162 (07), 074111 (2025).

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Khare, R., R. Weindl, S. Kim, L. Kovarik, A. Jentys, K. Reuter und J.A. Lercher: Hydrogen Activation on Zeolite Stabilized Ni-Mo Sulfide Clusters. JACS Au 5 (2), 890–901 (2025).

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Kokott, S., V. Blum und M. Scheffler: Efficient computation of the long-range exact exchange using an extended screening function. The Journal of Chemical Physics 162 (22), 224103 (2025).

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Kremer, G., L. Nicolaï, F. Chassot, J. Maklar, C.W. Nicholson, J.H. Dil, J. Krempaský, G. Springholz, R. Ernstorfer, J. Minár, L. Rettig und C. Monney: Conduction band structure and ultrafast dynamics of ferroelectric α-GeTe⁡(111). Physical Review B 111 (23), 235109 (2025).

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Kung, J.C.K., A. Kádek, K. Kölbel, S. Bandelow, S. Bari, J. Buck, C. Caleman, J. Commandeur, T. Damjanović, S. Dörner, K. Fahmy, L. Flacht, J. Heidemann, K. Huynh, J.-D. Kopicki, B. Krichel, J. Lockhauserbäumer, K. Lorenzen, Y. Lu, R. Pogan, J. Rehmann, K. Schamoni-Kast, L. Schwob, L. Schweikhard, S. Springer, P.H.W. Svensson, F. Simke, F. Trinter, S. Toleikis, T. Kierspel und C. Uetrecht: X-ray spectroscopy meets native mass spectrometry: probing gas-phase protein complexes. Physical Chemistry Chemical Physics, im Druck.

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Lai, K.C., P. Poths, S. Matera, C. Scheurer und K. Reuter: Automatic Process Exploration through Machine Learning Assisted Transition State Searches. Physical Review Letters 134 (9), 096201 (2025).

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Leroux, J., J.Y. Chesnel, C. Ortiz-Mahecha, A. Nair, B. Oostenrijk, L. Pille, F. Trinter, L. Schwob und S. Bari: Structures of Gas-Phase Hydrated Phosphotyrosine Revealed by Soft X-ray Action Spectroscopy. Chemistry – A European Journal 31 (10), e202403665 (2025).

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Leroux, J., C. Ortiz-Mahecha, K. Schubert, F. Trinter, I. Unger, L. Schwob und S. Bari: Tautomerism of a backbone protonated peptide revealed by soft X-ray action spectroscopy. Physical Chemistry Chemical Physics 27 (16), 8320–8326 (2025).

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Li, R.-J., R.J. Lewis, Á. López-Martín, D.J. Morgan, T.E. Davies, D. Kordus, A.I. Dugulan, B. Roldan Cuenya und G.J. Hutchings: Promoting H₂O₂ direct synthesis through Fe incorporation into AuPd catalysts. Green Chemistry 27 (7), 2065–2077 (2025).

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Lin, C., J. Li, G. Li, W. Luo, S. Liu, A. Hammud, Y. Xia, A. Pan, M. Wolf, M. Müller und T. Kumagai: Quantitative comparison of local field enhancement from tip-apex and plasmonic nanofocusing excitation via plasmon-assisted field emission resonances. Nanoscale 17 (12), 7164–7172 (2025).

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Lu, G., X. Wang, J. Timoshenko, B. Roldan Cuenya, G. Zhao, X. Huang, W. Schuhmann und M. Muhler: A 3D Macroporous Carbon NiCu Single-Atom Catalyst for High Current Density CO₂ Electroreduction. Advanced Functional Materials 35 (14), 2419075 (2025).

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Luterbacher, J., B. Weckhuysen, S. Haussener, B. Roldan Cuenya, D.E. Resasco, C.G. Morales-Guio, F. Jiao, N. Zheng, K. Domen, P. Concepción, L. Olsson, C. Berlinguette und H. Xin: Connecting scales in reaction engineering. Nature Chemical Engineering 2, 156–159 (2025).

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Malica, C., K.S. Novoselov, A.S. Barnard, S.V. Kalinin, S.R. Spurgeon, K. Reuter, M. Alducin, V.L. Deringer, G. Csányi, N. Marzari, S. Huang, G. Cuniberti, Q. Deng, P. Ordejón, I. Cole, K. Choudhary, K. Hippalgaonkar, R. Zhu, O.A.von Lilienfeld, M. Hibat-Allah, J. Carrasquilla, G. Cisotto, A. Zancanaro, W. Wenzel, A.C. Ferrari, A. Ustyuzhanin und S. Roche: Artificial intelligence for advanced functional materials: exploring current and future directions. Journal of Physics: Materials 8 (2), 021001 (2025).

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Malicka, W., M. Kagelmacher, M.W. Jaworek, R. Winter, L. Bechtella, K. Pagel, B. Koksch, A. Herrmann, J. Dernedde, T. Risse, M. Ballauff und M. Pigaleva: Redox-dependent structural and thermal stability of HMGB1: A thermodynamic analysis. Biophysical Chemistry 325, 107472 (2025).

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Mathiesen, J., J. Zhu, W. Wan, S.K. Shaikhutdinov und B. Roldan Cuenya: Metal-Support Interaction in In₂O₃-Based Catalysts of CO₂ Hydrogenation Studied Using “Inverse” In₂O₃(111)/Ru(0001) Model Systems. The Journal of Physical Chemistry C 129 (18), 8582–8590 (2025).

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Moerman, E., A. Gallo, A. Irmler, T. Schäfer, F. Hummel, A. Grüneis und M. Scheffler: Finite-Size Effects in Periodic EOM-CCSD for Ionization Energies and Electron Affinities: Convergence Rate and Extrapolation to the Thermodynamic Limit. Journal of Chemical Theory and Computation 21 (4), 1865–1878 (2025).

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Moerman, E., H. Miranda, A. Gallo, A. Irmler, T. Schäfer, F. Hummel, M. Engel, G. Kresse, M. Scheffler und A. Grüneis: Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids. Physical Review B 111 (12), L121202 (2025).

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Müller, A., P.-M. Hillenbrand, S.-X. Wang, S. Schippers, I. Bray, A.S. Kheifets, E. Lindroth, S. Reinwardt, M. Martins, J. Seltmann und F. Trinter: Direct double ionization of the He-like B³⁺ ion by a single photon. Physical Review A 111 (2), 023115 (2025).

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Müller, A., P.M. Hillenbrand, S.X. Wang, S. Schippers, S. Reinwardt, M. Martins, J. Seltmann, F. Trinter, I. Bray, D.V. Fursa und A.S. Kheifets: Single and double photoionization of the Li-like B^2* ion: Strong ionization-excitation contributions. Physical Review A 111 (5), 053108 (2025).

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Pan, Y., P.-N. Hildebrandt, D. Zahn, M. Zacharias, Y.W. Windsor, R. Ernstorfer, F. Caruso und H. Seiler: Momentum-Resolved Signatures of Carrier Screening Effects on Electron-Phonon Coupling in MoS₂. ACS Nano 19 (11), 11381–11389 (2025).

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Park, J.-H., K. Nam, Y.K. Cho, M.S. Arai, D.-H. Kim und H. Lee: Mercury(II) Ion Sensing through in Situ Synthesis of Gold Nanoparticles. ACS Applied Nano Materials 8 (12), 6025–6034 (2025).

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Pillai, H.S., H. Heenen, K. Reuter und V.J. Bukas: Bridging the scales within transport-coupled kinetic models for heterogeneous electrocatalysis. Current Opinion in Electrochemistry 49, 101631 (2025).

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Pokora, M., J. Goclon, J. Margraf, C. Panosetti, A. Samtsevych und P. Paneth: Low-Cost Periodic Calculations of Metal-Organic Frameworks: A GFN1-xTB Perspective. ChemPhysChem 202500081 (2025).

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Polewski, L., D. Dymnikova, W. Malicka, M. Lettow, G.von Helden, C. Teutloff, M. Ballauff, M. Taupitz, R. Bittl und K. Pagel: Glycan-Induced Transchelation of Gadolinium from Magnetic Resonance Imaging Contrast Agent-Complexes. Analytical Chemistry 97 (22), 11436–11442 (2025).

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Poltavsky, I., M. Puleva, A. Charkin-Gorbulin, G. Fonseca, I. Batatia, d N.J. Browning, S. Chmiela, M. Cui, J.T. Frank, S. Heinen, B. Huang, S. Käser, A. Kabylda, D. Khan, C. Müller, A.J.A. Price, K. Riedmiller, K. Töpfer, T.W. Ko, M. Meuwly, M. Rupp, G. Csányi, O.A. von Lilienfeld, J.T. Margraf, K.-R. Müller und A. Tkatchenko: Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023. Chemical Science 16 (8), 3738–3754 (2025).

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Poths, P., K.C. Lai, F. Cannizzaro, C. Scheurer, S. Matera und K. Reuter: ML-Accelerated Automatic Process Exploration Reveals Facile O-Induced Pd Step-Edge Restructuring on Catalytic Time Scales. ACS Catalysis 15 (1), 514–522 (2025).

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Presel, F., J. Paier, F.C. Calaza, N. Nilius, M. Sterrer und H.-J. Freund: Complexity of CO2 Activation and Reaction on Surfaces in Relation to Heterogeneous Catalysis: A Review and Perspective. Topics in Catalysis, im Druck.

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Purcel, M., A.S. Müller, P. Diehl, K. Kappis, A. Trunschke und M. Muhler: Long-Term Stability of Ammonia Decomposition over Nickel-Based Catalysts. Energy Technology 13 (2), 2400678 (2025).

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Qureshi, M.U., S. Matera, D. Runge, C. Merdon, J. Fuhrmann, J.-U. Repke und G. Brösigke: Reduced order CFD modeling approach based on the asymptotic expansion-An application for heterogeneous catalytic systems. Chemical Engineering Journal 504, 158684 (2025).

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Rivera-Arrieta, H.I. und L. Foppa: Rules Describing CO₂ Activation on Single-Atom Alloys from DFT-Meta-GGA Calculations and Artificial Intelligence. ACS Catalysis 15 (4), 2916–2926 (2025).

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Rüscher, M., J.B. Jang, A. Martini, P. Bischoff, W. Frandsen, J. Timoshenko und B. Roldan Cuenya: Laboratory-Based Time-Resolved In Situ X-Ray Absorption Spectroscopy for Tracking Transformations of Working Electrocatalysts. Chemistry Methods 2500016 (2025).

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Scheurer, C. und K. Reuter: Role of the human-in-the-loop in emerging self-driving laboratories for heterogeneous catalysis. Nature Catalysis 8 (1), 13–19 (2025).

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Schwedland, W., T. Penna, H. Windeck, F. Müller, S. Leach, J. Sauer, X.R. Advincula, F. Berger, N. Ishida, K. Ohshimo, F. Misaizu, Y. Li, A. Chakraborty, F. Horn und K. Asmis: Unexpected structural isomers of AlFe₂O₄⁺ and AlCo₂O₄⁺: vibrational spectroscopy and ion mobility combined with quantum chemistry. Chemical Science, im Druck.

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Seo, J., D. Kim, S. Gewinner, W. Schöllkopf, M.T. Bowers, K. Pagel und G.von Helden: Infrared multiple photon dissociation spectroscopy of protonated amino acid clusters with non-interacting side chains in the gas phase. International Journal of Mass Spectrometry 508, 117394 (2025).

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Shi, R., M.-Y. Zhang, P. Lin, L. He und X. Ren: LibRPA: A software package for low-scaling first-principles calculations of random phase approximation electron correlation energy based on numerical atomic orbitals. Computer Physics Communications 309, 109496 (2025).

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Shiotari, A., S. Liu, G. Trenins, T. Sugimoto, M. Wolf, M. Rossi und T. Kumagai: Picocavity-Enhanced Raman Spectroscopy of Physisorbed H₂ and D₂ Molecules. Physical Review Letters 134 (20), 206901 (2025).

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Shiotari, A., J. Nishida, A. Hammud, F. Schulz, M. Wolf, T. Kumagai und M. Müller: Scattering near-field optical microscopy at 1-nm resolution using ultralow tip oscillation amplitudes. Science Advances 11 (24), eadu1415 (2025).

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Speckhard, D., C. Carbogno, L.M. Ghiringhelli, S. Lubeck, M. Scheffler und C. Draxl: Extrapolation to the complete basis-set limit in density-functional theory using statistical learning. Physical Review Materials 9 (1), 013801 (2025).

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Stemer, D., S. Thürmer, F. Trinter, U. Hergenhahn, M. Pugini, B. Credidio, S. Malerz, I. Wilkinson, L. Nahon, G. Meijer, I. Powis und B. Winter: Photoelectron circular dichroism of aqueous-phase alanine. Chemical Science 16 (20), 8637–8647 (2025).

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Thum, L., C.P. Marshall, G.von der Waydbrink, E. Stotz, K. Skorupska und R. Schlögl: Gradient-Free Measurements of Catalyst Plates Using a Berty Reactor. Chemie-Ingenieur-Technik, im Druck.

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Thürmer, S., D. Stemer, F. Trinter, I.Y. Kiyan, B. Winter und I. Wilkinson: Low-Energy Photoelectron Spectroscopy and Scattering from Aqueous Solutions and the Role of Solute Surface Activity. Journal of the American Chemical Society 147 (23), 19868–19877 (2025).

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Timoshenko, J., D. Kordus, J. Mathiesen, U. Hejral, P. Zeller, G. Behrendt, E. Öztuna, J. Wang, Z. Gheisari, R. Eckert, S. Reitmeier, A. Reitzmann, H. Ruland, J. Folke, T. Lunkenbein und B. Roldan Cuenya: X-ray absorption by a microgranular sample. Physical Review B, im Druck.

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Torres-Boy, A.Y., M. Taccone, K. Ober, M.B.T. Osenton, G. Meijer, G.von Helden und B. Martínez-Haya: Spectroscopic investigation of proton bonding at sub-kelvin temperatures. Physical Chemistry Chemical Physics 27 (4), 1990–2000 (2025).

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Tømterud, M., S.D. Eder, S.K. Hellner, C. Büchner, M. Heyde, H.-J. Freund, S. Forti, D. Convertino, C. Coletti, J.R. Manson und B. Holst: Helium atom scattering investigation of the boson peak presence in amorphous and crystalline two-dimensional materials. Physical Review B 111 (20), 205423 (2025).

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