Scientific Publications

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 64 (2), e202415169 (2025)

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 129 (1), pp. 330 - 345 (2025)

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 147 (1), pp. 84 - 87 (2025)

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 46 (1), e27532 (2025)

Kießling, C.: Karl Ziegler – Early Career of a Scientist. Angewandte Chemie International Edition 64 (1), e202403180 (2025)

Li, L.; Leutzsch, M.; Hesse, P.; Wang, C.; Wang, B.; Schüth, F.: Polyethylene Recycling via Water Activation By Ball Milling. Angewandte Chemie International Edition 64 (1), e202413132 (2025)

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 36 (1), pp. 34 - 43 (2025)

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 63 (52), pp. 24672 - 24684 (2024)

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 43 (24), pp. 3143 - 3152 (2024)

Goddard, R.; Seidel, R. W.; Patzer, M.; Nöthling, N.: Crystal Structure of the Biocide Methylisothiazolinone. Crystals 14 (12), 1100 (2024)

Devi, K.; Shehzad, A.; Wiesenfeldt, M. P.: Organophotocatalytic Reduction of Benzenes to Cyclohexenes. Journal of the American Chemical Society 146 (50), pp. 34304 - 34310 (2024)

Kaltschnee, L.; Pravdivtsev, A. N.; Gehl, M.; Huang, G.; Stoychev, G. L.; Riplinger, C.; Keitel, M.; Neese, F.; Hövener, J.-B.; Auer, A. A. et al.; Griesinger, C.; Shima, S.; Glöggler, S.: Parahydrogen-enhanced magnetic resonance identification of intermediates in [Fe]-hydrogenase catalysis. Nature Catalysis 7, pp. 1417 - 1429 (2024)

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 27 (35), e202400450 (2024)

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 146 (49), pp. 33295 - 33301 (2024)

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 7 (12), e202400316 (2024)

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 26 (45), pp. 28733 - 28745 (2024)

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 35 (12), pp. 2859 - 2868 (2024)

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 146 (48), pp. 32953 - 32964 (2024)

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. et al.; 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 7, 286 (2024)