Publications by the Fritz Haber Institute (2001-)
Journal Article (8619)
2025
Journal Article
, , , J.M. Lombardi and : Functional data analysis, a comprehensive framework for processing non-quadrilinear and low-selective data provided by four-way liquid chromatography analysis. Analytica Chimica Acta 1356, 344044 (2025).
Journal Article
Alkan, B., L.J. Duarte Correa, L.J. Duarte Correa, F. Girgsdies, G. Koch, J. Kröhnert, , S. Jiang, T. Lunkenbein and A. Trunschke: From “Single Sites” to Stable Nanoparticles Derived from Spray-Flame Synthesized Solid Solutions of Cobalt in MgO for Ammonia Decomposition. ACS Catalysis 15 (7), 5781–5795 (2025).
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, D. Delgado Muñoz, and : Mixed metal oxide bronzes as catalysts for the gas-phase aerobic transformation of glycerol to acrylic acid: Single or double catalytic bed approaches. Catalysis Today 443, 114965 (2025).
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, , , , , , , , M.-Y. Zhang, , , and : Precision benchmarks for solids: G0W0 calculations with different basis sets. Computational Materials Science 250, 113655 (2025).
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, , T. Lunkenbein and : Pattern Matching-Based Denoising for Images with Repeated Sub-Structures. Machine Learning and Knowledge Extraction 7 (2), 34 (2025).
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, , , M. Hävecker, D. Teschner, , , and : Thermal Activation and Deactivation of Ni-Doped Ceria Catalysts in CO2 Methanation. Small science 5 (5), 2400540 (2025).
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, , , , M. Boniface, T. Lunkenbein and : The Synthesis of Hydroquinolines from Nitroaldehydes and Ketones by Hydrogenation Sequences and Condensations. Chemistry – A European Journal 31 (28), e20250462 (2025).
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Bellini, G., G. Koch, F. Girgsdies, J. Dong, S. Carey, O. Timpe, , M. Scheffler, R. Schlögl, L. Foppa and A. Trunschke: CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and Artificial Intelligence. Angewandte Chemie International Edition 64 (6), e202417812 (2025).
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, , , , , , , , , F. Trinter, , , and : Interplay of protection and damage through intermolecular processes in the decay of electronic core holes in microsolvated organic molecules. Physical Chemistry Chemical Physics 27 (18), 9329–9335 (2025).
Journal Article
Brandt, V., A. Fielicke, G. Meijer and M. Green: Photoelectron Circular Dichroism in the Photodetachment of Deprotonated 1-Phenylethanol. The Journal of Physical Chemistry Letters 16 (6), 1478–1484 (2025).
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, M. Safferthal, , , , , , K. Pagel and : Structural determinants of mucins in influenza virus inhibition: The role of sialylated glycans and molecular size. International Journal of Biological Macromolecules 307 (4), 142357 (2025).
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Carini, G., R. Niemann, N.S. Müller, M. Wolf and A. Paarmann: Surface Phonon Polariton Ellipsometry. ACS Photonics 12 (2), 792–800 (2025).
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, , G.R.D. Prabhu, , M. Safferthal, , , G.M. Vos and K. Pagel: Elucidating reactive sugar-intermediates by mass spectrometry. Communications Chemistry 8 (1), 67 (2025).
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Chekhov, A., Y. Behovits, J. Heitz, , , O. Gückstock, B. Rosinus Serrano, A. Ruge, , M. Wolf, , , , T. Seifert and T. Kampfrath: Distortion-free sampling of ultrabroadband terahertz electric fields by interfacial spin accumulation. Science Advances 11 (12), eadq7741 (2025).
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, K.-L.C. Nguyen, , , , , , , M. Heyde, B. Roldan Cuenya, and : Structure Sensitivity and Catalyst Restructuring for CO2 Electro-reduction on Copper. Nature Communications 16, 4064 (2025).
Journal Article
Cherasse, M., , J. Urban, , M.S. Spencer, M. Frenzel, , and S.F. Maehrlein: Enhanced Lattice Coherences and Improved Structural Stability in Quadruple A-Site Substituted Lead Bromide Perovskites. Small 2500977 (2025).
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Cruz, D., , , and : Carbon nitride caught in the act of artificial photosynthesis. Nature Communications 16, 374 (2025).
Journal Article
Cui, M., K. Reuter and J. Margraf: Multi-fidelity transfer learning for quantum chemical data using a robust density functional tight binding baseline. Machine Learning: Science and Technology 6 (1), 015071 (2025).
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, , A.Y. Torres-Boy, G.von Helden, , K. Pagel and K. Greis: Direct Experimental Characterization of a Sialyl Cation. Chemistry – A European Journal 31 (7), e202403724 (2025).
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, R. Rouzegar, , T. Kampfrath and : Controlling charge dynamics in nanopatterned spintronic terahertz emitters. Physical Review Applied 23 (1), 014024 (2025).
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Delgado Muñoz, D., G. Koch, S. Jiang, J. Dong, J. Kröhnert, F. Schmidt, T. Lunkenbein, , , , and A. Trunschke: Low-Temperature Exsolution of Rh from Mixed ZnFeRh Oxides toward Stable and Selective Catalysts in Liquid-Phase Hydroformylation. Journal of the American Chemical Society 147 (7), 5887–5903 (2025).
Journal Article
Diesen, E., , , V.J. Bukas, and K. Reuter: Rationalizing the “anomalous” electrochemical Stark shift of CO at Pt(111) through vibrational spectroscopy and density-functional theory calculations. Surface Science 754, 122694 (2025).
Journal Article
Diesen, E., A. Dudzinski, K. Reuter and V.J. Bukas: Origin of Electrocatalytic Selectivity during the Oxygen Reduction Reaction on Au(111). ACS Catalysis 15 (7), 5403–5411 (2025).
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Ducci, G., M.A. Kouyate, K. Reuter and C. Scheurer: Pareto-based optimization of sparse dynamical systems. The Journal of Chemical Physics 162 (11), 114118 (2025).
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Felsen, F., C. Kunkel, K. Reuter and C. Scheurer: Adaptive designs for the exploration of reaction kinetic phase transitions. Chemical Engineering Journal Advances 22, 100746 (2025).
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, , , , J. Timoshenko, B. Roldan Cuenya, , and : NiFe and NiCo core-shell nanoparticles supported on graphene as efficient catalysts for oxygen evolution reaction. International Journal of Hydrogen Energy 130, 313–323 (2025).
Journal Article
, S. Matera, and : Quantum dynamics of coupled excitons and phonons in chain-like systems: Tensor train approaches and higher-order propagators. The Journal of Chemical Physics 162 (15), 154115 (2025).
Journal Article
Gholami, S., T. Buttersack, C. Richter, F. Trinter, , L. Cablitz, Q. Zhou, , , , U. Hergenhahn, B. Winter and H. Bluhm: Interaction of ions and surfactants at the seawater–air interface. Environmental science: Atmospheres 5 (3), 291–299 (2025).
Journal Article
, , , , , T. Lunkenbein, , K. Dembélé, , , and : Discovery and Characterization of a Metastable Cubic Interstitial Nickel-Carbon System with an Expanded Lattice. ACS Nano 19 (2), 2769–2776 (2025).
Journal Article
Gisbert Gonzalez, J.M., C.G. Rodellar, J. Druce, E. Ortega, B. Roldan Cuenya and S. Oener: Bias Dependence of the Transition State of the Hydrogen Evolution Reaction. Journal of the American Chemical Society 147 (6), 5472–5485 (2025).
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Gönnheimer, N., K. Reuter and J. Margraf: Beyond Numerical Hessians: Higher-Order Derivatives for Machine Learning Interatomic Potentials via Automatic Differentiation. Journal of Chemical Theory and Computation 21 (9), 4742–4752 (2025).
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Götsch, T., and D. Teschner: Connecting the dots in a pH-dependent oxygen evolution reaction. Nature Chemistry, in press.
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, G. Meijer and : A Tribute to Alec M. Wodtke. The Journal of Physical Chemistry A 129 (13), 2973–2975 (2025).
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, , , H. Gao, , , , and : Efficient crystal structure prediction based on the symmetry principle. Nature Computational Science 5 (3), 255–267 (2025).
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Harper, A.F., T. Huss, S.S. Köcher and C. Scheurer: Tracking Li atoms in real-time with ultra-fast NMR simulations. Faraday Discussions 255, 411–428 (2025).
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, , , H. Bluhm, , , and : Soft X-Ray Absorption Spectroscopy With a Flat Liquid Jet in Vacuum Using a Table-Top Laser-Induced Plasma Source. X-Ray Spectrometry, in press.
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Horlebein, J., , G.P. Szekeres, G.von Helden, and K. Pagel: Gas-phase purification enables structural studies of amyloid intermediates. Trends in Chemistry, in press.
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Hörmann, N.: Grand canonical view on electrochemical energetics at applied potential in a nutshell. Current Opinion in Electrochemistry 51, 101656 (2025).
Journal Article
Hülser, T., , and S. Matera: Multilevel on-the-fly sparse grids for coupling coarse-grained and high fidelity models in heterogeneous catalysis. Computers and Chemical Engineering 194, 108922 (2025).
Journal Article
, , B. Alkan, D. Delgado Muñoz, , , , , A. Trunschke, and : Assessing the Activity of Transition Metal Oxides for the Electrochemical N2 Oxidation to Nitrate. ACS Catalysis 15 (8), 6315–6333 (2025).
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, , , , , , , , , , , , , , , , , , , F. Trinter, , , , , , , and : Direct observation of ultrafast symmetry reduction during internal conversion of 2-thiouracil using Coulomb explosion imaging. Nature Communications 16 (1), 2074 (2025).
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, , , , , and H. Bluhm: Direct Observation of Morphological and Chemical Changes during the Oxidation of Model Inorganic Ligand-Capped Particles. ACS Nano 19 (1), 418–426 (2025).
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Jin, L., , 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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, , , E. Ortega, , , B. Roldan Cuenya, , and : 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 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.
Journal Article
Kaur, H., , S. Gholami, B. Credidio, F. Trinter, , , , H. Bluhm, , , B. Winter and : 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).
Journal Article
, W. Wang, , , and : Gas-Phase Vibrational Spectra of [C2H5O2]+ Isomers: Protonated Glycolaldehyde, Acetic Acid, and Methyl Formate. ACS Earth and Space Chemistry, in press.
Journal Article
Keller, E., , 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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, , , , , K. Reuter and : Hydrogen Activation on Zeolite Stabilized Ni-Mo Sulfide Clusters. JACS Au 5 (2), 890–901 (2025).
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, , , , , , , , , , , , , , , , , , , , , , , , , , , F. Trinter, , and : X-ray spectroscopy meets native mass spectrometry: probing gas-phase protein complexes. Physical Chemistry Chemical Physics, in press.