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.

Birkelbach, K. V. A.; Hartmann, H.; Besmehn, A.; Meledin, A.; Kappel, I.; Hausoul, P. J. C.; Palkovits, R. Enabling the Terpyridine Ligand Motif for Ir-Based Solid Molecular Catalysts. EES Catalysis 2025, 3, 701–711.

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.

Li, C.-C.; Adorján, Á.; Sofiadis, M.; Schulte, T.; Mateos, J.; Rippegarten, M.; Ritter, T. Nitrate Reduction for Deaminative Suzuki-Miyaura Coupling of Anilines. Angewandte Chemie International Edition 2025, 64, e202504012.

Reynes, J. F.; Álvarez-Miguel, L.; Winkelmann, F.; Felderhoff, M.; Mosquera, M. E. G.; Whiteoak, C. J.; García, F. Scalable Main Group Mechanocatalytic CO₂ Valorisation to Cyclocarbonate Species. Angewandte Chemie International Edition 2025, 64, e202502584.

Triller, S.; Winkelmann, F.; Schöbel, J.-H.; Felderhoff, M. Utilizing an Attritor Mill for Solvent-Free Mechanochemical Synthesis of Rac-Ibuprofen:Nicotinamide Co-Crystals. RSC Mechanochemistry 2025, 2, 538–543.

Kuutti, K.; Ghosalya, M. K.; Porri, P.; De Bellis, J.; Jokimies, P.; Singh, H.; Wang, S.; King, G.; Fernández-Catalá, J.; Schüth, F.; Ainassaari, K.; Huuhtanen, M.; Huutula, M.; Urpelainen, S.; Rautiainen, S. Mechanochemical Synthesis of Pt/TiO₂ for Enhanced Stability in Dehydrogenation of Methylcyclohexane. Catalysis Science & Technology 2025.

Wang, B.; Britschgi, J.; Tran, N. K.; Jevtovikj, I.; Ingale, P.; Mai, C.; Schunk, S. A.; Schüth, F. Recycling of Polyurethane Via Mechanocatalytic Methanolysis/Hydrolysis. ChemSusChem 2025, 18, e202500253.

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.

Xie, Y.; Zhang, L.; Ritter, T. Late-Stage Cross-Electrophile Coupling of Arylthianthrenium Salts with (Hetero)Aryl (Pseudo)Halides Via Palladium Catalysis. Angewandte Chemie International Edition 2025, 64, e202502441.

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.

Song, Y.; Budiyanto, E.; Kumar, A.; Landrot, G.; Tüysüz, H. Prebiotic Interconversion of Pyruvate and Lactate over Zeolite-Supported Ni Catalyst. Angewandte Chemie International Edition 2025, 64, e202503747.

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.