Publications of the MPI für Kohlenforschung

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 2022, 126, 3826–3838.

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 2022, 18, 3538–3548.

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 2022, 61.

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 2022, 61.

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 2022, 144, 9421–9433.

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 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 2022, 61, 8022–8035.

Helmich-Paris, B. A Trust-Region Augmented Hessian Implementation for State-Specific and State-Averaged CASSCF Wave Functions. The Journal of Chemical Physics 2022, 156.

Zerebecki, S.; Salamon, S.; Landers, J.; Yang, Y.; Tong, Y.; Budiyanto, E.; Waffel, D.; Dreyer, M.; Saddeler, S.; Kox, T.; 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 2022, 14.

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 2022, 144, 8460–8466.

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 2022, 61.

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 2022, 605, 84–89.

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 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 2022, 337.

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 2022, 604, 677–683.

Sternberg, U.; Farès, C. Statistical Evaluation of Simulated NMR Data of Flexible Molecules. Physical Chemistry Chemical Physics 2022, 24, 9608–9618.

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 2022, 144, 7465–7478.

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.