Publications of the MPI für Kohlenforschung

Kuziola, J.; Moon, H. W.; Leutzsch, M.; Nöthling, N.; Béland, V. A.; Cornella, J. Synthesis and Characterization of Monomeric Triarylbismuthine Oxide. Angewandte Chemie International Edition 2025, 64, e202415169.

Leyser da Costa Gouveia, T.; Maganas, D.; Neese, F. General Spin-Restricted Open-Shell Configuration Interaction Approach: Application to Metal K-Edge X-Ray Absorption Spectra of Ferro- and Antiferromagnetically Coupled Dimers. The Journal of Physical Chemistry A 2025, 129, 330–345.

Al Said, T.; Spinnato, D.; Holldack, K.; Neese, F.; Cornella, J.; Schnegg, A. Direct Determination of a Giant Zero-Field Splitting of 5422 Cm^–1 in a Triplet Organobismuthinidene by Infrared Electron Paramagnetic Resonance. Journal of the American Chemical Society 2025, 147, 84–87.

Spinnato, D.; Nöthling, N.; Leutzsch, M.; van Gastel, M.; Wagner, L.; Neese, F.; Cornella, J. A Trimetallic Bismuth(I)-Based Allyl Cation. Nature Chemistry 2025.

Colinet, P.; Neese, F.; Helmich-Paris, B. Improving the Efficiency of Electrostatic Embedding Using the Fast Multipole Method. Journal of Computational Chemistry 2025, 46, e27532.

Kießling, C. Karl Ziegler – Early Career of a Scientist. Angewandte Chemie International Edition 2025, 64, e202403180.

Li, L.; Leutzsch, M.; Hesse, P.; Wang, C.; Wang, B.; Schüth, F. Polyethylene Recycling Via Water Activation By Ball Milling. Angewandte Chemie International Edition 2025, 64, e202413132.

Vetere, A.; Schrader, W. Studying Structural Details in Complex Samples: II. High Field Asymmetric Waveform Ion Mobility Spectrometry (FAIMS) Coupled to High Resolution Tandem Mass Spectrometry (MS/MS). Journal of the American Society for Mass Spectrometry 2025, 36, 34–43.

Rao, S. V.; Manganas, D.; Sivalingam, K.; Atanasov, M.; Neese, F. Extended Active Space Ab Initio Ligand Field Theory: Applications to Transition-Metal Ions. Inorganic Chemistry 2024, 63, 24672–24684.

VanderWeide, A. I.; Neugebauer, H.; Goel, B.; Tresp, D. S.; Pena, D.; Grimme, S.; Hansen, A.; Prokopchuk, D. E. Multisite Ligand Noninnocence of (Cp^N3)Fe(CO)₃⁺ with Exogenous Hydride Donors: Kinetics and Mechanism. Organometallics 2024, 43, 3143–3152.

Goddard, R.; Seidel, R. W.; Patzer, M.; Nöthling, N. Crystal Structure of the Biocide Methylisothiazolinone. Crystals 2024, 14, 1100.

Devi, K.; Shehzad, A.; Wiesenfeldt, M. P. Organophotocatalytic Reduction of Benzenes to Cyclohexenes. Journal of the American Chemical Society 2024, 146, 34304–34310.

Kaltschnee, L.; Pravdivtsev, A. N.; Gehl, M.; Huang, G.; Stoychev, G. L.; Riplinger, C.; Keitel, M.; Neese, F.; Hövener, J.-B.; Auer, A. A.; Griesinger, C.; Shima, S.; Glöggler, S. Parahydrogen-Enhanced Magnetic Resonance Identification of Intermediates in [Fe]-Hydrogenase Catalysis. Nature Catalysis 2024, 7, 1417–1429.

Pracht, M.; Roschke, F.; Rüffer, T.; Korb, M.; Schaarschmidt, D.; Auer, A. A.; Lang, H.; Mehring, M. Main Group Metal Complexes of Si, Ge and Al with an Unsymmetrical N,N’-Substituted Diamide Ligand. European Journal of Inorganic Chemistry 2024, 27, e202400450.

Bender, T.; Fürstner, A. Enantioselective Synthesis of Vic-Aminoalcohol Derivatives by Nickel-Catalyzed Reductive Coupling of Aldehydes with Protected Amino-Pentadienoates. Journal of the American Chemical Society 2024, 146, 33295–33301.

Sharma, P.; Bilican, A.; Schmidt, W.; Gutowski, O.; Dippel, A.-C.; Matschuk, K.; Kopietz, L.; Weidenthaler, C. Carbon Xerogel as a Novel Minor Conductive Filler for Carbon-Polymer Composite Bipolar Plates. Batteries & Supercaps 2024, 7, e202400316.

Altun, A.; Schiavo, E.; Mehring, M.; Schulz, S.; Bistoni, G.; Auer, A. A. Rationalizing Polymorphism with Local Correlation-Based Methods: a Case Study of Pnictogen Molecular Crystals. Physical Chemistry Chemical Physics 2024, 26, 28733–28745.

Dreschmann, J.; Molnarne Guricza, L.; Schrader, W. Studying Structural Details in Complex Samples. I. Combining Two Chromatographic Separation Methods with Ultrahigh Resolution Mass Spectrometry. Journal of the American Society for Mass Spectrometry 2024, 35, 2859–2868.

Kumar, A.; Gil-Sepulcre, M.; Fandré, J. P.; Rüdiger, O.; Kim, M. G.; DeBeer, S.; Tüysüz, H. Regulating Local Coordination Sphere of Ir Single Atoms at the Atomic Interface for Efficient Oxygen Evolution Reaction. Journal of the American Chemical Society 2024, 146, 32953–32964.

Assaf, C. D.; Gui, X.; Salnikov, O. G.; Brahms, A.; Chukanov, N. V.; Skovpin, I. V.; Chekmenev, E. Y.; Herges, R.; Duckett, S. B.; Koptyug, I. V.; Buckenmaier, K.; Körber, R.; Plaumann, M.; Auer, A. A.; Hövener, J.-B.; Pravdivtsev, A. N. Analysis of Chemical Exchange in Iridium N-Heterocyclic Carbene Complexes Using Heteronuclear Parahydrogen-Enhanced NMR. Communications Chemistry 2024, 7, 286.