Publications of the MPI für Kohlenforschung

Cheraparambil, H.; Vega-Paredes, M.; Scheu, C.; Weidenthaler, C. Unraveling the Evolution of Dynamic Active Sites of LaNi_xFe_1–xO₃ Catalysts During OER. ACS Applied Materials and Interfaces 2024, 16, 21997–22006.

Mateos, J.; Schulte, T.; Behera, D.; Leutzsch, M.; Altun, A.; Sato, T.; Waldbach, F.; Schnegg, A.; Neese, F.; Ritter, T. Nitrate Reduction Enables Safer Aryldiazonium Chemistry. Science 2024, 384, 446–452.

Qiu, Z.; Deng, H.; Neumann, C. N. Site-Isolated Rhodium(II) Metalloradicals Catalyze Olefin Hydrofunctionalization. Angewandte Chemie International Edition 2024, 63, e202401375.

Van Stappen, C.; Van Kuiken, B. E.; Mörtel, M.; Ruotsalainen, K. O.; Maganas, D.; Khusniyarov, M. M.; DeBeer, S. Correlating Valence and 2p3d RIXS Spectroscopies: A Ligand-Field Study of Spin-Crossover Iron(II). Inorganic Chemistry 2024, 63, 7386–7400.

Wang, Y.; Kumar, A.; Budiyanto, E.; Cheraparambil, H.; Weidenthaler, C.; Tüysüz, H. Boron-Incorporated Cobalt–Nickel Oxide Nanosheets for Electrochemical Oxygen Evolution Reaction. ACS Applied Energy Materials 2024, 7, 3145–3156.

Mei, Z.-L.; Li, C.-C.; Han, X.; Tian, Y.-C.; Li, S.-H.; Liu, W.; Qu, G.; Reetz, M. T.; Sun, Z.; Ma, J.-A.; Zhang, F.-G. Enzymatic Stereodivergent Access to Fluorinated β-Lactam Pharmacophores Via Triple-Parameter Engineered Ketoreductases. ACS Catalysis 2024, 14, 6358–6368.

Gasevic, T.; Bursch, M.; Ma, Q.; Grimme, S.; Werner, H.-J.; Hansen, A. The p-Block Challenge: Assessing Quantum Chemistry Methods for Inorganic Heterocycle Dimerizations. Physical Chemistry Chemical Physics 2024.

Qiu, G. Exceptions, Paradoxes, and Their Resolutions in Chemical Reactivity. ChemRxiv: the Preprint Server for Chemistry 2024.

Yadav, O.; Kumar, M.; Mohapatra, R. K.; Gupta, M. K.; Ansari, M.; Ansari, A. Mechanistic Insights on the Epoxidation of Alkenes by High-Valent non-Heme Fe(IV) and Fe(V) Oxidants: a Comparative Theoretical Study. New Journal of Chemistry 2024, 48, 6132–6141.

Ansari, M.; Bhattacharjee, S.; Pantazis, D. A. Correlating Structure with Spectroscopy in Ascorbate Peroxidase Compound II. Journal of the American Chemical Society 2024, 146, 9640–9656.

Bhattacharjee, S.; Arra, S.; Daidone, I.; Pantazis, D. A. Excitation Landscape of the CP43 Photosynthetic Antenna Complex from Multiscale Simulations. Chemical Science 2024.

Qiao, Y.; Shi, E.; Wei, X.; Hou, Z. Ionic Liquid-Stabilized Metal Oxoclusters: from Design to Catalytic Application. Green Chemistry 2024.

Cai, Y.; Gaurav, G.; Ritter, T. 1,4-Aminoarylation of Butadienes Via Photoinduced Palladium Catalysis. Angewandte Chemie International Edition 2024, 63, e202311250.

Reichle, S.; Kang, L.; Demirbas, D.; Weidenthaler, C.; Felderhoff, M.; DeBeer, S.; Schüth, F. Mechanocatalytic Synthesis of Ammonia: State of the Catalyst During Reaction and Deactivation Pathway. Angewandte Chemie International Edition 2024, 63, e202317038.

Schulte, Y.; Wölper, C.; Rupf, S. M.; Malischewski, M.; SantaLucia, D. J.; Neese, F.; Haberhauer, G.; Schulz, S. Structural Characterization and Reactivity of a Room-Temperature-Stable, Antiaromatic Cyclopentadienyl Cation Salt. Nature Chemistry 2024, 16, 651–657.

Büker, J.; Shang, J.; Angel, S.; Budiyanto, E.; Tüysüz, H.; Wiggers, H.; Schulz, C.; Grünewald, M.; Peng, B.; Muhler, M. Tert-Butyl Hydroperoxide Decomposition as a Descriptor for Liquid-Phase Hydrocarbon Oxidation over Transition Metal Oxide-Based Catalysts: a Screening Study (GH-12158WP). ARKIVOC 2024, 2024, 202312158.

Lococciolo, G.; Guptka, S. K.; Dechert, S.; Demeshko, S.; Duboc, C.; Atanasov, M.; Neese, F.; Meyer, F. Oxygen-Donor Metalloligands Induce Slow Magnetization Relaxation in Zero Field for a Cobalt(II) Complex with {CoO4} Motif. Inorganic Chemistry 2024, 63, 5652–5663.

Bodach, A.; Portet, A.; Winkelmann, F.; Herrmann, B.; Gallou, F.; Ponnusamy, E.; Virieux, D.; Colacino, E.; Felderhoff, M. Scalability of Pharmaceutical Co-Crystal Formation by Mechanochemistry in Batch. ChemSusChem 2024, 17, e202301220.

Palme, P. R.; Goddard, R.; Imming, P.; Seidel, R. W. Structural Characterization of 4-(4-Nitrophenyl)Thiomorpholine, a Precursor in Medicinal Chemistry. Molbank 2024, 2024, M1795.

Lee, J.; Kumar, A.; Tüysüz, H. Solar-Light-Driven Photocatalytic Oxidative Coupling of Phenol Derivatives over Bismuth-Based Porous Metal Halide Perovskites. Angewandte Chemie International Edition 2024, e202404496.