Publications of the MPI für Kohlenforschung

Dreschmann, J.; Vetere, A.; Schrader, W. Structural Details of Small non-IPR Fullerenes: Experimental and Theoretical Insights. Carbon 2025, 238, 120239.

Šrut, A.; Bhattacharjee, S.; Pantazis, D. A.; Krewald, V. Analyzing Spectral Distributions of Charge Transfer Character in Ensembles: a Case Study on the Reaction Center of Photosystem II. Physical Chemistry Chemical Physics 2025, 27, 8327–8334.

Kempfer, E. M.; Sivalingam, K.; Neese, F. Efficient Implementation of Approximate Fourth Order N-Electron Valence State Perturbation Theory. Journal of Chemical Theory and Computation 2025, 21, 3953–3967.

Chrysina, M.; Drosou, M.; Pantazis, D. A.; DeBeer, S. Ammonia Binding to the Oxygen-Evolving Complex Probed by High-Energy Resolution Fluorescence Detected X-Ray Absorption Spectroscopy. The Journal of Physical Chemistry B 2025, 129, 3776–3787.

Lai, J.; List, B.; Reid, J. P. Bis-Indole Chiral Architectures for Asymmetric Catalysis. Nature Communications 2025, 16, 3676.

Williams, J. O.; Kitching, E.; Patel, R.-S.; Mauß, J. M.; Kley, K. S.; Khobragade, R.; De Bellis, J.; Morgan, D. J.; Slater, T.; Schüth, F.; Taylor, S. H.; Dummer, N. F.; Bender, M.; Hutchings, G. J. The Influence of Reaction Conditions on Selective Acetylene Hydrogenation Over Sol Immobilization Prepared AgPd/Al₂O₃ Catalysts. ChemCatChem 2025, 17, e202401794.

Guo, Y.; Sivalingam, K.; Chilkuri, V. G.; Neese, F. Approximations of Density Matrices in N-Electron Valence State Second-Order Perturbation Theory (NEVPT2). III. Large Active Space Calculations with Selected Configuration Interaction Reference. The Journal of Chemical Physics 2025, 162, 144110.

Tambovtsev, I.; Schmerwitz, Y. L. A.; Levi, G.; Darmoroz, D. D.; Nesterov, P. V.; Orlova, T.; Jónsson, H. Fine Tuning of the Rotational Speed of Light-Driven, Second-Generation Molecular Motors by Fluorine Substitution. The Journal of Physical Chemistry Letters 2025, 16, 4014–4020.

Rütter, D.; Nöthling, N.; Leutzsch, M.; Auer, A. A.; Fürstner, A. Tripodal Silanolate Ligands Expand [MoX₃] Chemistry Beyond Its Traditional Borders. Journal of the American Chemical Society 2025.

Mandal, N.; Qiu, G. How London Dispersion Affects Intrinsic Reactivity. ChemRxiv: the Preprint Server for Chemistry 2025.

Qiu, Z.; Bruzzese, P. C.; Wang, Z.; Deng, H.; Leutzsch, M.; Farès, C.; Chabbra, S.; Neese, F.; Schnegg, A.; Neumann, C. N. 3-Center-3-Electron σ-Adduct Enables Silyl Radical Transfer below the Minimum Barrier for Silyl Radical Formation. Journal of the American Chemical Society 2025, 147, 12024–12039.

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.

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, e202502441.

O'Reilly, A.; Booth, A. M. S.; Smith, G. W. A.; Evans, M. J.; Lim, L. F.; Pantazis, D. A.; Cox, N.; McMullin, C. L.; Fulton, J. R.; Coles, M. P. Reaction of a Potassium Aluminyl with Sn[N(SiMe₃)₂]₂ - Isolation of a Stable, Trimetallic Sn(I) Radical Anion. Chemistry – A European Journal 2025, 31, e202500358.

Patzer, M.; Lehmann, C. W. Solid-State Calculations for Iterative Refinement in Quantum Crystallography Using the Multipole Model. IUCrJ 2025, 12.

Peeters, M.; Baldinelli, L.; Lerda, S.; Bistoni, G.; Fürstner, A. Dirhodium Complexes Heterochiral-at-the-Metal Centers: An Alternative Type of Paddlewheel Catalyst for Asymmetric Synthesis. Journal of the American Chemical Society 2025.

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

Mauß, J. M.; Kley, K. S.; Khobragade, R.; Tran, N. K.; De Bellis, J.; Schüth, F.; Scheffler, M.; Foppa, L. Modelling the Time-Dependent Reactivity of Catalysts by Experiments and Artificial Intelligence. ChemRxiv: the Preprint Server for Chemistry 2025.

Gui, X.; Auer, A. A. Electronic Structure Simulations of the Platinum/Support/Ionomer Interface in Proton Exchange Membrane Fuel Cells. Fuel Cells: from Fundamentals to Systems 2025, 25, e202400117.

Heghmanns, M.; Yadav, S.; Boschmann, S.; Selve, V. R.; Veliju, A.; Brocks, C.; Happe, T.; Pantazis, D. A.; Kasanmascheff, M. Distinct Valence States of the [4Fe4S] Cluster Revealed in the Hydrogenase CrHydA1. Angewandte Chemie International Edition 2025, 64, e202424167.