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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 17287 - 17293 (2020)

Altun, A.; Neese, F.; Bistoni, G.: Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations. Journal of Chemical Theory and Computation 16 (10), S. 6142 - 6149 (2020)

Biberger, T.; Zachmann, R. J.; Fürstner, A.: Grubbs Metathesis Enabled by a Light‐Driven gem‐Hydrogenation of Internal Alkynes. Angewandte Chemie International Edition 59 (42), S. 18423 - 18429 (2020)

Mitschke, B.; Turberg, M.; List, B.: Confinement as a Unifying Element in Selective Catalysis. Chem 6 (10), S. 2515 - 2532 (2020)

Sirohiwal, A.; Berraud-Pache, R.; Neese, F.; Izsák, R.; Pantazis, D. A.: Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods. The Journal of Physical Chemistry B 124 (40), S. 8761 - 8771 (2020)

Albert, R.; Wagner, C.; Urbanczyk, R.; Felderhoff, M.: Cycle Stability of the Effective Thermal Conductivity of Nickel‐Activated Magnesium Hydride Powder under Operating Conditions. Energy Technology 8 (10), 2000356 (2020)

Auer, A. A.; Tran, V. A.; Sharma, B.; Stoychev, G. L.; Marx, D.; Neese, F.: A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus ab initio molecular dynamics. Molecular Physics 118 (19-20), e1797916 (2020)

Bähr, A.; Diedenhoven, J.; Tüysüz, H.: Cl₂ Adsorption and Desorption over Ordered Mesoporous Carbon Materials as an Indicator for Catalytic Phosgene Formation. Chemie-Ingenieur-Technik 92 (10), S. 1508 - 1513 (2020)

Ghosh, S.; Dutta, A. K.; de Souza, B.; Berraud-Pache, R.; Izsák, R.: A new density for transition properties within the similarity transformed equation of motion approach. Molecular Physics 118 (19-20), e1818858 (2020)