Datta, D.; Saitow, M.; Sandhöfer, B.; Neese, F.: ⁵⁷Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory. The Journal of Chemical Physics 153 (20), 204101 (2020)

Planchestainer, M.; McMaster, J.; Schulz, C.; Paradisi, F.; Albrecht, M.: Carbene‐Induced Rescue of Catalytic Activity in Deactivated Nitrite Reductase Mutant. Chemistry – A European Journal 26 (66), pp. 15206 - 15211 (2020)

Hillenbrand, J.; Leutzsch, M.; Gordon, C. P.; Copéret, C.; Fürstner, A.: ¹⁸³W NMR Spectroscopy Guides the Search for Tungsten Alkylidyne Catalysts for Alkyne Metathesis. Angewandte Chemie International Edition 59 (48), pp. 21758 - 21768 (2020)

Wong, J. W. L.; Hua, S.-A.; Demeshko, S.; Dechert, S.; Ye, S.; Meyer, F.: Bis(pyrazolato) Bridged Diiron Complexes: Ferromagnetic Coupling in a Mixed‐Valent HS‐Fe^II/LS‐Fe^III Dinuclear Complex. European Journal of Inorganic Chemistry 2020 (43), pp. 4137 - 4145 (2020)

Abdellatif, S. O.; Kirah, K.; Erni, D.; Marlow, F.: Modeling disorder in two-dimensional colloidal crystals based on electron microscope measurements. Applied Optics 59 (33), pp. 10432 - 10440 (2020)

Le Vaillant, F.; Reijerse, E. J.; Leutzsch, M.; Cornella, J.: Dialkyl Ether Formation at High-Valent Nickel. Journal of the American Chemical Society 142 (46), pp. 19540 - 19550 (2020)

Pang, Y.; Leutzsch, M.; Nöthling, N.; Cornella, J.: Catalytic Activation of N₂O at a Low-Valent Bismuth Redox Platform. Journal of the American Chemical Society 142 (46), pp. 19473 - 19479 (2020)

Chakarawet, K.; Atanasov, M.; Marbey, J.; Bunting, P. C.; Neese, F.; Hill, S.; Long, J. R.: Strong Electronic and Magnetic Coupling in M₄ (M = Ni, Cu) Clusters via Direct Orbital Interactions between Low-Coordinate Metal Centers. Journal of the American Chemical Society 142 (45), pp. 19161 - 19169 (2020)

Dittmer, A.; Stoychev, G. L.; Maganas, D.; Auer, A. A.; Neese, F.: Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2. Journal of Chemical Theory and Computation 16 (11), pp. 6950 - 6967 (2020)

Dopilka, A.; Childs, A.; Bobev, S.; Chan, C. K.: Understanding the Amorphous Lithiation Pathway of the Type I Ba₈Ge₄₃ Clathrate with Synchrotron X-ray Characterization. Chemistry of Materials 32 (21), pp. 9444 - 9457 (2020)

Gerosa, G. G.; Schwengers, S. A.; Maji, R.; De, C. K.; List, B.: Homologation of the Fischer Indolization: A Quinoline Synthesis via Homo‐Diaza‐Cope Rearrangement. Angewandte Chemie International Edition 59 (46), pp. 20485 - 20488 (2020)

Barsu, N.; Leutzsch, M.; Fürstner, A.: Ruthenium-Catalyzed trans-Hydroalkynylation and trans-Chloroalkynylation of Internal Alkynes. Journal of the American Chemical Society 142 (44), pp. 18746 - 18752 (2020)

Ghafarian Shirazi, R.; Pantazis, D. A.; Neese, F.: Performance of density functional theory and orbital-optimised second-order perturbation theory methods for geometries and singlet–triplet state splittings of aryl-carbenes. Molecular Physics 118 (21-22), e1764644 (2020)

Peil, S.; Bistoni, G.; Goddard, R.; Fürstner, A.: Hydrogenative Metathesis of Enynes via Piano-Stool Ruthenium Carbene Complexes Formed by Alkyne gem-Hydrogenation. Journal of the American Chemical Society 142 (43), pp. 18541 - 18553 (2020)

Mayoral, A.; Zhang, Q.; Zhou, Y.; Chen, P.; Ma, Y.; Monji, T.; Losch, P.; Schmidt, W.; Schüth, F.; Hirao, H. et al.; Yu, J.; Terasaki, O.: Direct Atomic‐Level Imaging of Zeolites: Oxygen, Sodium in Na‐LTA and Iron in Fe‐MFI. Angewandte Chemie International Edition 59 (44), pp. 19510 - 19517 (2020)

Wakchaure, V. N.; Obradors, C.; List, B.: Chiral Brønsted Acids Catalyze Asymmetric Additions to Substrates that Are Already Protonated: Highly Enantioselective Disulfonimide-Catalyzed Hantzsch Ester Reductions of NH–Imine Hydrochloride Salts. Synlett 31 (17), pp. 1707 - 1712 (2020)

Sirohiwal, A.; Neese, F.; Pantazis, D. A.: Protein Matrix Control of Reaction Center Excitation in Photosystem II. Journal of the American Chemical Society 142 (42), pp. 18174 - 18190 (2020)

Yu, C.; Zhong, M.; Zhang, Y.; Wei, J.; Ma, W.; Zhang, W.-X.; Ye, S.; Xi, Z.: Butadienyl Diiron Complexes: Nonplanar Metalla‐Aromatics Involving σ‐Type Orbital Overlap. Angewandte Chemie International Edition 59 (43), pp. 19048 - 19053 (2020)

Lang, L.; Ravera, E.; Parigi, G.; Luchinat, C.; Neese, F.: Solution of a Puzzle: High-Level Quantum-Chemical Treatment of Pseudocontact Chemical Shifts Confirms Classic Semiempirical Theory. The Journal of Physical Chemistry Letters 11 (20), pp. 8735 - 8744 (2020)

Cheng, Q.; Chen, J.; Lin, S.; Ritter, T.: Allylic Amination of Alkenes with Iminothianthrenes to Afford Alkyl Allylamines. Journal of the American Chemical Society 142 (41), pp. 17287 - 17293 (2020)