Wissenschaftliche Publikationen

Seidel, R. W.; Goddard, R.; Nöthling, N.; Kolev, T. M.: On the structures of free-base lepidine and some mineral acid salts. Journal of Molecular Structure 1285, 135460 (2023)

Chang, W.-C.; Randel, H.; Weyhermüller, T.; Auer, A. A.; Farès, C.; Werlé, C.: A Cooperative Rhodium/Secondary Phosphine Oxide [Rh/P(O)nBu₂] Template for Catalytic Hydrodefluorination of Perfluoroarenes. Angewandte Chemie International Edition 62 (23), e202219127 (2023)

Bandemehr, J.; Atanasov, M.; Rao, S. V.; Neese, F.; Pietzonka, C.; Ivlev, S. I.; Kraus, F.: Exchange Interactions and Magnetic Properties of a Molecular Mn₁₈-Ring Complex. Chemistry – A European Journal 29 (30), e202203449 (2023)

Bamberg, M.; Gasevic, T.; Bolte, M.; Virovets, A.; Lerner, H.-W.; Grimme, S.; Bursch, M.; Wagner, M.: Regioselective Derivatization of Silylated [20]Silafulleranes. Journal of the American Chemical Society 145 (20), S. 11440 - 11448 (2023)

Izsák, R.; Ivanov, A. V.; Blunt, N. S.; Holzmann, N.; Neese, F.: Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations. Journal of Chemical Theory and Computation 19 (10), S. 2703 - 2720 (2023)

Beyazay, T.; Ochoa-Hernández, C.; Song, Y.; Belthle, K. S.; Martin, W. F.; Tüysüz, H.: Influence of Composition of Nickel-Iron Nanoparticles for Abiotic CO₂ Conversion to Early Prebiotic Organics. Angewandte Chemie International Edition 62 (22), e202218189 (2023)

Zou, W.; Bursch, M.; Mears, K. L.; Stennett, C. R.; Yu, P.; Fettinger, J. C.; Grimme, S.; Power, P. P.: London Dispersion Effects in a Distannene/Tristannane Equilibrium: Energies of their Interconversion and the Suppression of the Monomeric Stannylene Intermediate. Angewandte Chemie International Edition 62 (22), e202301919 (2023)

Drosou, M.; Comas-Vilà, G.; Neese, F.; Salvador, P.; Pantazis, D. A.: Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex? Journal of the American Chemical Society 145 (19), S. 10604 - 10621 (2023)

Balcerzak, M.; Ternieden, J.; Felderhoff, M.: Synthesis, thermal stability, and hydrogen storage properties of poorly crystalline TiVFeCuNb multi-principal element alloy: Dedicated to the memory of Michel Latroche and his great contribution to the field of metal hydrides. Journal of Alloys and Compounds 943 (5), 169142 (2023)

Wang, Z.; Neese, F.: Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic molecules. The Journal of Chemical Physics 158 (18), 184102 (2023)

Ni, S.; Yan, J.; Tewari, S.; Reijerse, E. J.; Ritter, T.; Cornella, J.: Nickel Meets Aryl Thianthrenium Salts: Ni(I)-Catalyzed Halogenation of Arenes. Journal of the American Chemical Society 145 (18), S. 9988 - 9993 (2023)

Budiyanto, E.; Ochoa-Hernández, C.; Tüysüz, H.: Impact of Highly Concentrated Alkaline Treatment on Mesostructured Cobalt Oxide for the Oxygen Evolution Reaction. Advanced Sustainable Systems 7 (5), 2200499 (2023)

del Mar Alonso-Doncel, M.; Ochoa-Hernández, C.; Gómez-Pozuelo, G.; Oliveira, A.; González-Aguilar, J.; Peral, Á.; Sanz, R.; Serrano, D. P.: Dendritic nanoarchitecture imparts ZSM-5 zeolite with enhanced adsorption and catalytic performance in energy applications. Journal of Energy Chemistry 80 (5), S. 77 - 88 (2023)

Vennewald, M.; Sackers, N. M.; Iemhoff, A.; Kappel, I.; Weidenthaler, C.; Meise, A.; Heggen, M.; Dunin-Borkowski, R. E.; Keenan, L.; Palkovits, R.: Dynamics of palladium single-atoms on graphitic carbon nitride during ethylene hydrogenation. Journal of Catalysis 421 (5), S. 134 - 144 (2023)

Maji, R.; Ghosh, S.; Grossmann, O.; Zhang, P.; Leutzsch, M.; Tsuji, N.; List, B.: A Catalytic Asymmetric Hydrolactonization. Journal of the American Chemical Society 145 (16), S. 8788 - 8793 (2023)

Seidel, R. W.; Richter, A.; Goddard, R.; Imming, P.: Synthesis, structures, reactivity and medicinal chemistry of antitubercular benzothiazinones. Chemical Communications 59 (32), S. 4697 - 4715 (2023)

Foglia, N.; De Souza, B.; Maganas, D.; Neese, F.: Including vibrational effects in magnetic circular dichroism spectrum calculations in the framework of excited state dynamics. The Journal of Chemical Physics 158 (15), 154108 (2023)

Onur Şahin, E.; Zhang, S.; Scheu, C.; Weidenthaler, C.: Sodium tantalates: monitoring crystallization via in situ total X-ray scattering. CrystEngComm 25 (15), S. 2256 - 2263 (2023)

Lang, M.; Ganapathy, U. S.; Mann, L.; Abdelaziz, R.; Seidel, R. W.; Goddard, R.; Sequenzia, I.; Hoenke, S.; Schulze, P.; Aragaw, W. W. et al.; Csuk, R.; Dick, T.; Richter, A.: Synthesis and Characterization of Phenylalanine Amides Active against Mycobacterium abscessus and Other Mycobacteria. Journal of Medicinal Chemistry 66 (7), S. 5079 - 5098 (2023)

Altun, A.; Riplinger, C.; Neese, F.; Bistoni, G.: Exploring the Accuracy Limits of PNO-Based Local Coupled-Cluster Calculations for Transition-Metal Complexes. Journal of Chemical Theory and Computation 19 (7), S. 2039 - 2047 (2023)