Zeitschriftenartikel (76)

2025
Zeitschriftenartikel
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).
Zeitschriftenartikel
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).
Zeitschriftenartikel
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).
Zeitschriftenartikel
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).
Zeitschriftenartikel
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).
Zeitschriftenartikel
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).
Zeitschriftenartikel
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).
Zeitschriftenartikel
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).
Zeitschriftenartikel
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.
Zeitschriftenartikel
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).
Zeitschriftenartikel
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).
Zeitschriftenartikel
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).
Zeitschriftenartikel
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 Europe 2500016 (2025).
Zeitschriftenartikel
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).
Zeitschriftenartikel
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).
Zeitschriftenartikel
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).
Zeitschriftenartikel
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).
Zeitschriftenartikel
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, im Druck.
Zeitschriftenartikel
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).
Zeitschriftenartikel
Travnikova, O., F. Trinter, M. Agåker, G. Visentin, J. Andersson, L. Kjellsson, I. Ismail, N. Velasquez, D. Koulentianos, M. Harder, Z. Yin, J. Söderström, T. Marchenko, R. Guillemin, O.D. McGinnis, H. Ågren, S. Fritzsche, M. Simon, J.-E. Rubensson und J. Nordgren: Neutral Sulfur Atom Formation in Decay of Deep Core Holes in SF6. Physical Review Letters 134 (6), 063003 (2025).
Zeitschriftenartikel
Tschammer, R., L. Buß, E. Pożarowska, C. Morales, S.D. Senanayake, M. Prieto, L.C. Tanase, L.de S. Caldas, A. Tiwari, T. Schmidt, M.A. Niño, M. Foerster, J. Falta und J.I. Flege: High-Temperature Growth of CeOx on Au(111) and Behavior under Reducing and Oxidizing Conditions. The Journal of Physical Chemistry C 129 (7), 3583–3594 (2025).
Zeitschriftenartikel
van der Merwe, M., Y. Lee, R.E. Wibowo, T. Kokumai, A. Efimenko, M.D. Arce, C.E. Jimenez, B. Howchen, R. Suarez Anzorena, I. Lucentini, C. Escudero, G. Schuck, Z. Kochovski, M. Favaro, D. E. Starr, K. Reuter, C. Scheurer, M. Bär und R. Garcia-Diez: Unravelling the mechanistic complexity of the oxygen evolution reaction and Ir dissolution in highly dimensional amorphous hydrous iridium oxides. Energy & Environmental Science 18 (3), 1214–1231 (2025).
Zeitschriftenartikel
Vuijk, M., G. Ducci, L. Sandoval, M. Pietsch, K. Reuter, T. Lunkenbein und C. Scheurer: Physics-Based Synthetic Data Model for Automated Segmentation in Catalysis Microscopy. Microscopy and Microanalysis 31 (1), ozae130 (2025).
Zeitschriftenartikel
Wiedenhaupt, H., F. Schulz, L. Parra Lopez, A. Hammud, Y. Park, A. Shiotari, T. Kumagai, M. Wolf und M. Müller: Plasmonic Light Emission by Inelastic Charge Transport in Ultrathin Zinc Oxide/Metal Heterostructures. Nano Letters 25 (7), 2870–2877 (2025).
Zeitschriftenartikel
Yoon, A., L. Bai, F. Yang, F. Franco, C. Zhan, M. Rüscher, J. Timoshenko, C. Pratsch, S. Werner, H. Jeon, M.C.O. Monteiro, S.W. Chee und B. Roldan Cuenya: Revealing catalyst restructuring and composition during nitrate electroreduction through correlated operando microscopy and spectroscopy. Nature Materials, im Druck.
Zeitschriftenartikel
Zhu, J., S.K. Shaikhutdinov und B. Roldan Cuenya: Structure-reactivity relationships in CO2 hydrogenation to C2+ chemicals on Fe-based catalysts. Chemical Science 16 (3), 1071–1092 (2025).

Buchkapitel (1)

2025
Buchkapitel
Herschbach, D. und B. Friedrich: Nachwort zu "Otto Stern (1888-1969) und seine Jahrhundertexperimente, die die Welt der Physik revolutionierten". In: Otto Stern (1888-1969) und seine Jahrhundertexperimente, die die Welt der Physik revolutionierten. (Eds.): K. Reich und H. Schmidt-Böcking. (Wissenschaftler in Hamburg, Vol. 9). Wallstein Verlag GmbH, Göttingen, 308–312 (2025).

Hochschulschrift - Doktorarbeit (4)

2025
Hochschulschrift - Doktorarbeit
Dudzinski, A.: First Step of the Oxygen Reduction Reaction: A Computational Study of O2 Adsorption at Electrified Metal/Water Interfaces. Freie Universität Berlin
Hochschulschrift - Doktorarbeit
Nguyen, K.-L.C.: Electrochemical Reduction of CO2 on UHV-Prepared Cu Single Crystals. Technische Universität Berlin
Hochschulschrift - Doktorarbeit
Oschinski, H.: Efficient Modeling of Interfacial Capacitance Effects in Computational Electrochemistry. Technische Universität Berlin
Hochschulschrift - Doktorarbeit
Yang, F.: Operando Insights into the Impact of Electrolyte Impurity Ions on the Structure of Ni/Co-based Electrocatalysts under Electrochemical Oxygen Evolution Reaction Conditions. Freie Universität Berlin
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