Publications of the MPI für Kohlenforschung

Lang, L.; Chilkuri, V. G.; Neese, F. Treating Spin–Orbit Coupling and Spin–Spin Coupling in the Framework of the Iterative Configuration Expansion Selected CI. Journal of Chemical Theory and Computation 2025, 21, 6482–6504.

Kappel, I.; Terban, M. W.; Vennewald, M.; Sackers, N. M.; Iemhoff, A.; Baums, J. C.; Leiting, S.; Etter, M.; Hausoul, P. J. C.; Palkovits, R.; Weidenthaler, C. Exploring X-Ray Total Scattering and Pair Distribution Functions for Local Structure Analysis of Single-Atom Catalysts on Polymeric Supports. Materials Today Chemistry 2025, 47, 102776.

de Pedro Beato, E.; Torkowski, L.; Hartmann, P.; Vogelsang, L.; Dietz, K.-J.; Ritter, T. On-DNA C–H Functionalization of Electron-Rich Arenes for DNA-Encoded Libraries. Nature Chemistry 2025.

Liu, X.; Ortmeyer, J.; Bodach, A.; Petersen, H.; Felderhoff, M. Amine-AlH₃ Adducts as Energetic Materials for a New Generation of Solid Fuels. Chemistry - A European Journal 2025, e202501163.

Legeza, Ö.; Menczer, A.; Ganyecz, Á.; Werner, M. A.; Kapás, K.; Hammond, J.; Xantheas, S. S.; Ganahl, M.; Neese, F. Orbital Optimization of Large Active Spaces Via AI-Accelerators. Journal of Chemical Theory and Computation 2025.

Xu, W.; Min, G.; Kosasih, F. U.; Dong, Y.; Ge, Z.; Gu, Q.; Chen, M.; Pacalaj, R. A.; Wang, T.; Webb, T.; Du, T.; Righetto, M.; He, G.; Hillenius, M.; von Hauff, E.; Divitini, G.; Ducati, C.; McLachlan, M. A.; Cacialli, F.; Haque, S. A.; Bakulin, A. A.; Durrant, J. R.; Lin, C.-T.; Stranks, S. D.; Macdonald, T. J. Unveiling the Role of Guanidinium for Enhanced Charge Extraction in Inverted Perovskite Solar Cells. ACS Energy Letters 2025, 10, 2660–2669.

Dreschmann, J.; Schrader, W. Studying the Formation of Fullerenes During Catagenesis. Molecules 2025, 30, 2516.

Kutin, Y.; Reitz, J.; Drosou, M.; Antoni, P. W.; He, Y.; Selve, V. R.; Boschmann, S.; Savitsky, A.; Pantazis, D. A.; Kasanmascheff, M.; Hansmann, M. M. Triplet Vinylidenes Based on (Benz)Imidazole and 1,2,3-Triazole N-Heterocycles. JACS Au 2025.

Bai, Z.; Wang, Z.; Wong, T. H.-F.; Ritter, T. Thianthrenium-Enabled Modular Synthesis of Bicyclo[1.1.1]Pentanes. Nature Synthesis 2025.

Mathe, Z.; Maganas, D.; Neese, F.; DeBeer, S. Coupling Experiment and Theory to Push the State-of-the-Art in X-Ray Spectroscopy. Nature Reviews Chemistry 2025.

Mateos-Calbet, A.; Bruzzese, P. C.; Mermigki, M. A.; Schnegg, A.; Pantazis, D. A.; Cornella, J. Rapid Oxygen Atom Transfer at a Catalysis-Relevant Ni(I)–Alkyl Complex with N₂O. Journal of the American Chemical Society 2025.

Wang, Y.; Feliciano, G. T.; Kumar, A.; Auer, A. A.; Tüysüz, H. Experimental and Theoretical Insights into the Role of Iron in the Rapidly Fabricated Ni/Fe Electrodes for the Oxygen Evolution Reaction. ChemSusChem 2025, e202500281.

Bork, H.; Rösler, T.; Leutzsch, M.; Wessel, N.; Vorholt, A. J.; Gröger, H. Regioselective Hydroformylation of an α,β-Unsaturated Ester: Spectroscopic Studies on Catalytic Species and the Influence of Ligands on Regioselectivity. European Journal of Organic Chemistry 2025, 28, e202401115.

Della Bella, R. K. F.; Gunnarson, A. P.; Willinger, M.-G.; Hosseini, H.; Bongard, H.-J.; Orekhov, A.; Lazaridis, T.; Schüth, F.; Gasteiger, H. A. Correlating the Improved H₂/Air Performance of Mesoporous Graphitic Spheres with their Tailored Pore Structure. Journal of the Electrochemical Society 2025, 172, 054512.

Liu, Y.-W.; Liu, Y.; Zheng, Y.; Zhang, M.; Ren, M.-E.; Hua, P.; Han, J.; Fürstner, A.; Jin, H. Expedient Access to Bora-Butenolide Bioisosteres by Counteranion-Mediated Trans-Hydroboration of Alkynes. Nature Communications 2025, 16, 4897.

Bilican, A.; Leutzsch, M.; Schmidt, W. Evaluating Nano-Scale Shifts: Quantifying Mesopore Shrinkage in Porous Polymers Via NMR Cryoporometry. Small 2025, 21, 2500343.

Saeb, R.; Roh, B.; Cornella, J. “Naked Nickel”-Catalyzed Heteroaryl–Heteroaryl Suzuki–Miyaura Coupling. Angewandte Chemie International Edition 2025, 64, e202424051.

Priya, S.; Dey, S.; Panchakarla, L. S.; Kedarnath, G.; Pathak, S. S. Mechanistic Investigation of Cation Exchange in 3D Superlattice. The Journal of Physical Chemistry Letters 2025, 16, 4995–5002.

Gort, C.; Feliciano, G. T.; Auer, A. A.; Kaiser, B.; Jaegermann, W.; Hofmann, J. P. The Role of Iron in the Electronic Configuration of Mixed Nickel Iron Oxides for the Oxygen Evolution Reaction. Physical Chemistry Chemical Physics 2025, 27, 10043–10056.

Leinung, W.; Mitschke, B.; Leutzsch, M.; Wakchaure, V. N.; Maji, R.; List, B. From Reagent to Catalyst: Dispersion-Driven Design of a General Asymmetric Transfer Hydrogenation Catalyst. Journal of the American Chemical Society 2025, 147, 16722–16728.