Scientific Publications

Gasevic, T.; Stückrath, J. B.; Grimme, S.; Bursch, M.: Optimization of the r²SCAN-3c Composite Electronic-Structure Method for Use with Slater-Type Orbital Basis Sets. The Journal of Physical Chemistry A 126 (23), pp. 3826 - 3838 (2022)

Drosou, M.; Mitsopoulou, C. A.; Pantazis, D. A.: Reconciling Local Coupled Cluster with Multireference Approaches for Transition Metal Spin-State Energetics. Journal of Chemical Theory and Computation 18 (6), pp. 3538 - 3548 (2022)

Biberger, T.; Nöthling, N.; Leutzsch, M.; Gordon, C. P.; Copéret, C.; Fürstner, A.: An Anionic Dinuclear Ruthenium Dihydrogen Complex of Relevance for Alkyne gem-Hydrogenation. Angewandte Chemie International Edition 61 (24), e202201311 (2022)

Wessels, A.; Klussmann, M.; Breugst, M.; Schlörer, N. E.; Berkessel, A.: Formation of Breslow Intermediates from N-Heterocyclic Carbenes and Aldehydes Involves Autocatalysis by the Breslow Intermediate, and a Hemiacetal. Angewandte Chemie International Edition 61 (23), e202117682 (2022)

De Bellis, J.; Ochoa-Hernández, C.; Farès, C.; Petersen, H.; Ternieden, J.; Weidenthaler, C.; Amrute, A. P.; Schüth, F.: Surface and Bulk Chemistry of Mechanochemically Synthesized Tohdite Nanoparticles. Journal of the American Chemical Society 144 (21), pp. 9421 - 9433 (2022)

Zhou, H.; Han, J. T.; Nöthling, N.; Lindner, M. M.; Jenniches, J.; Kühn, C.; Tsuji, N.; Zhang, L.; List, B.: Organocatalytic Asymmetric Synthesis of Si-Stereogenic Silyl Ethers. Journal of the American Chemical Society (2022)

Hamacher, D.; Schrader, W.: Investigating Molecular Transformation Processes of Biodiesel Components During Long-Term Storage Via High-Resolution Mass Spectrometry. ChemSusChem, e202200456 (2022)

Gómez-Piñeiro, R. J.; Drosou, M.; Bertaina, S.; Decroos, C.; Simaan, A. J.; Pantazis, D. A.; Orio, M.: Decoding the Ambiguous Electron Paramagnetic Resonance Signals in the Lytic Polysaccharide Monooxygenase from Photorhabdus luminescens. Inorganic Chemistry 61 (20), pp. 8022 - 8035 (2022)

Helmich-Paris, B.: A trust-region augmented Hessian implementation for state-specific and state-averaged CASSCF wave functions. The Journal of Chemical Physics 156 (20), 204104 (2022)

Zerebecki, S.; Salamon, S.; Landers, J.; Yang, Y.; Tong, Y.; Budiyanto, E.; Waffel, D.; Dreyer, M.; Saddeler, S.; Kox, T. et al.; Kenmoe, S.; Spohr, E.; Schulz, S.; Behrens, M.; Muhler, M.; Tüysüz, H.; Campen, R. K.; Wende, H.; Reichenberger, S.; Barcikowski, S.: Engineering of Cation Occupancy of CoFe₂O₄ Oxidation Catalysts by Nanosecond, Single-Pulse Laser Excitation in Water. ChemCatChem 14 (10), e202101785 (2022)

Ouyang, J.; Maji, R.; Leutzsch, M.; Mitschke, B.; List, B.: Design of an Organocatalytic Asymmetric (4 + 3) Cycloaddition of 2-Indolylalcohols with Dienolsilanes. Journal of the American Chemical Society 144 (19), pp. 8460 - 8466 (2022)

Lim, L. F.; Judd, M.; Vasko, P.; Gardiner, M. G.; Pantazis, D. A.; Cox, N.; Hicks, J.: Crystalline Germanium(I) and Tin(I) Centered Radical Anions. Angewandte Chemie International Edition 61 (21), e202201248 (2022)

Kuziola, J.; Magre, M.; Nöthling, N.; Cornella, J.: Synthesis and Structure of Mono-, Di-, and Trinuclear Fluorotriarylbismuthonium Cations. Organometallics (2022)

Zhou, H.; Zhou, Y.; Bae, H. Y.; Leutzsch, M.; Li, Y.; De, C. K.; Cheng, G.-J.; List, B.: Organocatalytic stereoselective cyanosilylation of small ketones. Nature 605, pp. 84 - 89 (2022)

Jeske, K.; Rösler, T.; Belleflamme, M.; Rodenas, T.; Fischer, N.; Claeys, M.; Leitner, W.; Vorholt, A. J.; Prieto, G.: Direct Conversion of Syngas to Higher Alcohols via Tandem Integration of Fischer–Tropsch Synthesis and Reductive Hydroformylation. Angewandte Chemie International Edition, e202201004 (2022)

Mauer, V.; Petersen, H.; Bläker, C.; Pasel, C.; Weidenthaler, C.; Bathen, D.: Combination of X-ray powder diffraction and adsorption calorimetry for the characterization of calcium exchanged LTA zeolites. Microporous and Mesoporous Materials 337, 111940 (2022)

Le Vaillant, F.; Mateos Calbet, A.; González-Pelayo, S.; Reijerse, E. J.; Ni, S.; Busch, J.; Cornella, J.: Catalytic synthesis of phenols with nitrous oxide. Nature 604 (7907), pp. 677 - 683 (2022)

Sternberg, U.; Farès, C.: Statistical evaluation of simulated NMR data of flexible molecules. Physical Chemistry Chemical Physics 24 (16), pp. 9608 - 9618 (2022)

Caló, F. P.; Zimmer, A.; Bistoni, G.; Fürstner, A.: From Serendipity to Rational Design: Heteroleptic Dirhodium Amidate Complexes for Diastereodivergent Asymmetric Cyclopropanation. Journal of the American Chemical Society 144 (16), pp. 7465 - 7478 (2022)

Kohn, J.; Bursch, M.; Hansen, A.; Grimme, S.: Computational study of ground-state properties of μ₂-bridged group 14 porphyrinic sandwich complexes. Journal of Computational Chemistry (2022)