Suchergebnisse

Chekhov, A.; Behovits, Y.; Heitz, J.; Syskaki, M.-A.; Jaiswal, S.; Gückstock, O.; Rosinus Serrano, B.; Ruge, A.; Kredl, J.; Wolf, M. et al.; Münzenberg, M.; Jakob, G.; Kläui, M.; Seifert, T.; Kampfrath, T.: Distortion-free sampling of ultrabroadband terahertz electric fields by interfacial spin accumulation. Science Advances 11 (12), eadq7741 (2025)

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

Chang, C.-W.; Wehner, D.; Prabhu, G. R. D.; Moon, E.; Safferthal, M.; Bechtella, L.; Österlund, N.; Vos, G. M.; Pagel, K.: Elucidating reactive sugar-intermediates by mass spectrometry. Communications Chemistry 8 (1), 67 (2025)

Ducci, G.; Kouyate, M. A.; Reuter, K.; Scheurer, C.: Pareto-based optimization of sparse dynamical systems. The Journal of Chemical Physics 162 (11), 114118 (2025)

Gholami, S.; Buttersack, T.; Richter, C.; Trinter, F.; Dupuy, R.; Cablitz, L.; Zhou, Q.; Nicolas, C.; Shavorskiy, A.; Diaman, D. et al.; Hergenhahn, U.; Winter, B.; Bluhm, H.: Interaction of ions and surfactants at the seawater–air interface. Environmental science: Atmospheres 5 (3), S. 291 - 299 (2025)

Han, Y.; Ding, C.; Wang, J.; Gao, H.; Shi, J.; Yu, S.; Jia, Q.; Pan, S.; Sun, J.: Efficient crystal structure prediction based on the symmetry principle. Nature Computational Science 5 (3), S. 255 - 267 (2025)

Hülser, T.; Kreitz, B.; Goldsmith, C. F.; Matera, S.: Multilevel on-the-fly sparse grids for coupling coarse-grained and high fidelity models in heterogeneous catalysis. Computers and Chemical Engineering 194, 108922 (2025)

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

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

Moerman, E.; Gallo, A.; Irmler, A.; Schäfer, T.; Hummel, F.; Grüneis, A.; Scheffler, M.: 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), S. 1865 - 1878 (2025)

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

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

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

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

Azizi, M.; Delesma, F. A.; Giantomassi, M.; Zavickis, D.; Kuisma, M.; Thyghesen, K.; Golze, D.; Buccheri, A.; Zhang, M.-Y.; Rinke, P. et al.; Draxl, C.; Gulans, A.; Gonze, X.: Precision benchmarks for solids: G₀W₀ calculations with different basis sets. Computational Materials Science 250, 113655 (2025)

Tschammer, R.; Buß, L.; Pożarowska, E.; Morales, C.; Senanayake, S. D.; Prieto, M.; Tanase, L. C.; Caldas, L. d. S.; Tiwari, A.; Schmidt, T. et al.; Niño, M. A.; Foerster, M.; Falta, J.; Flege, J. I.: High-Temperature Growth of CeO_x on Au(111) and Behavior under Reducing and Oxidizing Conditions. The Journal of Physical Chemistry C 129 (7), S. 3583 - 3594 (2025)

Carini, G.; Niemann, R.; Müller, N. S.; Wolf, M.; Paarmann, A.: Surface Phonon Polariton Ellipsometry. ACS Photonics 12 (2), S. 792 - 800 (2025)

Delgado Muñoz, D.; Koch, G.; Jiang, S.; Dong, J.; Kröhnert, J.; Schmidt, F.; Lunkenbein, T.; Galdeano Ruano, C.; Gaona-Miguélez, J.; Troya, D. et al.; Oña-Burgos, P.; Trunschke, A.: 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), S. 5887 - 5903 (2025)

Wiedenhaupt, H.; Schulz, F.; Parra Lopez, L.; Hammud, A.; Park, Y.; Shiotari, A.; Kumagai, T.; Wolf, M.; Müller, M.: Plasmonic Light Emission by Inelastic Charge Transport in Ultrathin Zinc Oxide/Metal Heterostructures. Nano Letters 25 (7), S. 2870 - 2877 (2025)

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