Publikationen des Fritz-Haber-Instituts (2001-)
Zeitschriftenartikel (8619)
2025
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, , , J.M. Lombardi und : 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).
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Alkan, B., L.J. Duarte Correa, L.J. Duarte Correa, F. Girgsdies, G. Koch, J. Kröhnert, , S. Jiang, T. Lunkenbein und 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, und : 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, , , und : Precision benchmarks for solids: G0W0 calculations with different basis sets. Computational Materials Science 250, 113655 (2025).
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, , T. Lunkenbein und : 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, , , und : 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 und : 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 und 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, , , und : 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).
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Brandt, V., A. Fielicke, G. Meijer und 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 und : 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 und 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 und 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 und 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, und : Structure Sensitivity and Catalyst Restructuring for CO2 Electro-reduction on Copper. Nature Communications 16, 4064 (2025).
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Cherasse, M., , J. Urban, , M.S. Spencer, M. Frenzel, , und 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., , , und : Carbon nitride caught in the act of artificial photosynthesis. Nature Communications 16, 374 (2025).
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Cui, M., K. Reuter und 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 und 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 und : 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, , , , und 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).
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Diesen, E., , , V.J. Bukas, und 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).
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Diesen, E., A. Dudzinski, K. Reuter und 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 und 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 und 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, , und : 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).
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, S. Matera, und : 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).
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Gholami, S., T. Buttersack, C. Richter, F. Trinter, , L. Cablitz, Q. Zhou, , , , U. Hergenhahn, B. Winter und H. Bluhm: Interaction of ions and surfactants at the seawater–air interface. Environmental science: Atmospheres 5 (3), 291–299 (2025).
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, , , , , T. Lunkenbein, , K. Dembélé, , , und : Discovery and Characterization of a Metastable Cubic Interstitial Nickel-Carbon System with an Expanded Lattice. ACS Nano 19 (2), 2769–2776 (2025).
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Gisbert Gonzalez, J.M., C.G. Rodellar, J. Druce, E. Ortega, B. Roldan Cuenya und 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 und 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., und D. Teschner: Connecting the dots in a pH-dependent oxygen evolution reaction. Nature Chemistry, im Druck.
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, G. Meijer und : A Tribute to Alec M. Wodtke. The Journal of Physical Chemistry A 129 (13), 2973–2975 (2025).
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, , , H. Gao, , , , und : 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 und 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, , , und : Soft X-Ray Absorption Spectroscopy With a Flat Liquid Jet in Vacuum Using a Table-Top Laser-Induced Plasma Source. X-Ray Spectrometry, im Druck.
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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).
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Hülser, T., , und 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).
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, , B. Alkan, D. Delgado Muñoz, , , , , A. Trunschke, und : 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, , , , , , , und : 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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, , , , , und 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., , 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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, , , E. Ortega, , , B. Roldan Cuenya, , und : 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. Gholami, B. Credidio, F. Trinter, , , , H. Bluhm, , , B. Winter und : 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).
Zeitschriftenartikel
, W. Wang, , , und : 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., , 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).
Zeitschriftenartikel
, , , , , K. Reuter und : Hydrogen Activation on Zeolite Stabilized Ni-Mo Sulfide Clusters. JACS Au 5 (2), 890–901 (2025).
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, , , , , , , , , , , , , , , , , , , , , , , , , , , F. Trinter, , und : 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).