Publications

Journal Article

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

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Journal Article

John, A.S., S. Xiang, H. Flayhart, E. Ortega, Q. Qian, N.A. Deskins, B. Roldan Cuenya, J. Rochford, A.I. Frenkel and 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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Journal Article

John, B., S. Kaur, M. Wolf, M. Thämer and 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, in press.

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Journal Article

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 and 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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Journal Article

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

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Journal Article

Keller, E., V. Blum, K. Reuter and 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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Journal Article

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

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Journal Article

Kokott, S., V. Blum and 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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Journal Article

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

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Journal Article

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 and C. Uetrecht: X-ray spectroscopy meets native mass spectrometry: probing gas-phase protein complexes. Physical Chemistry Chemical Physics 27 (25), 13234–13242 (2025).

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Journal Article

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

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Journal Article

Leroux, J., J.Y. Chesnel, C. Ortiz-Mahecha, A. Nair, B. Oostenrijk, L. Pille, F. Trinter, L. Schwob and 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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Journal Article

Leroux, J., C. Ortiz-Mahecha, K. Schubert, F. Trinter, I. Unger, L. Schwob and 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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Journal Article

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

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Journal Article

Lin, C., J. Li, G. Li, W. Luo, S. Liu, A. Hammud, Y. Xia, A. Pan, M. Wolf, M. Müller and 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 and 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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Journal Article

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 and H. Xin: Connecting scales in reaction engineering. Nature Chemical Engineering 2, 156–159 (2025).

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Journal Article

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 and 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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Journal Article

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

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Journal Article

Mathiesen, J., J. Zhu, W. Wan, S.K. Shaikhutdinov and 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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Journal Article

Moerman, E., A. Gallo, A. Irmler, T. Schäfer, F. Hummel, A. Grüneis and 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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Journal Article

Moerman, E., H. Miranda, A. Gallo, A. Irmler, T. Schäfer, F. Hummel, M. Engel, G. Kresse, M. Scheffler and 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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Journal Article

Möller, J., M. Caresana, A. Schottelius, F. Lehmkühler, U. Boesenberg, F. Caupin, F. Dallari, T.A. Ezquerra, J.M. Fernández, L. Gelisio, C. Goy, J. Hallmann, A. Kalinin, C. Kim, R.P. Kurta, D. Lapkin, F. Mambretti, M. Scholz, R. Shayduk, R. Steinbrügge, F. Trinter, I.A. Vartanyants, A. Zozulya, D.E. Galli, G. Grübel, A. Madsen and R.E. Grisenti: Femtosecond X-ray cross-correlation analysis of disordered crystals forming in a supercooled atomic liquid. IUCrJ 12 (4), 462–471 (2025).

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Journal Article

Müller, A., P.-M. Hillenbrand, S.-X. Wang, S. Schippers, I. Bray, A.S. Kheifets, E. Lindroth, S. Reinwardt, M. Martins, J. Seltmann and 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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Journal Article

Müller, A., P.M. Hillenbrand, S.X. Wang, S. Schippers, S. Reinwardt, M. Martins, J. Seltmann, F. Trinter, I. Bray, D.V. Fursa and 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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Journal Article

Pan, Y., P.-N. Hildebrandt, D. Zahn, M. Zacharias, Y.W. Windsor, R. Ernstorfer, F. Caruso and 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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Journal Article

Park, J.-H., K. Nam, Y.K. Cho, M.S. Arai, D.-H. Kim and 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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Journal Article

Pillai, H.S., H. Heenen, K. Reuter and 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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Journal Article

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

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Journal Article

Polewski, L., D. Dymnikova, W. Malicka, M. Lettow, G.von Helden, C. Teutloff, M. Ballauff, M. Taupitz, R. Bittl and 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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Journal Article

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 and 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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Journal Article

Poths, P., K.C. Lai, F. Cannizzaro, C. Scheurer, S. Matera and 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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Journal Article

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

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Journal Article

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

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Journal Article

Qureshi, M.U., S. Matera, D. Runge, C. Merdon, J. Fuhrmann, J.-U. Repke and 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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Journal Article

Richter, C., S. Gholami, Y. Manoharan, T. Buttersack, L. Longetti, L. Artiglia, M. Ammann, T. Bartels-Rausch and H. Bluhm: Uptake of Ammonia by Ice Surfaces at Atmospheric Temperatures. Faraday Discussions 258, 532–545 (2025).

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Journal Article

Rivera-Arrieta, H.I. and 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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Journal Article

Rüscher, M., J.B. Jang, A. Martini, P. Bischoff, W. Frandsen, J. Timoshenko and 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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Journal Article

Scheurer, C. and 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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Journal Article

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 and K. Asmis: Unexpected structural isomers of AlFe₂O₄⁺ and AlCo₂O₄⁺: vibrational spectroscopy and ion mobility combined with quantum chemistry. Chemical Science 16 (26), 11999–12011 (2025).

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Journal Article

Seo, J., D. Kim, S. Gewinner, W. Schöllkopf, M.T. Bowers, K. Pagel and 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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Journal Article

Shi, R., M.-Y. Zhang, P. Lin, L. He and 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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Journal Article

Shiotari, A., S. Liu, G. Trenins, T. Sugimoto, M. Wolf, M. Rossi and 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 and 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 and 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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Journal Article

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

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Journal Article

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

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Thürmer, S., D. Stemer, F. Trinter, I.Y. Kiyan, B. Winter and 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 and B. Roldan Cuenya: X-ray absorption by a microgranular sample. Physical Review B, in press.

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