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 2020, 16, 6950–6967.

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 2020, 32, 9444–9457.

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 2020, 59, 20485–20488.

Barsu, N.; Leutzsch, M.; Fürstner, A. Ruthenium-Catalyzed Trans-Hydroalkynylation and Trans-Chloroalkynylation of Internal Alkynes. Journal of the American Chemical Society 2020, 142, 18746–18752.

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 2020, 118, e1764644.

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 2020, 142, 18541–18553.

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

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 2020, 31, 1707–1712.

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

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 2020, 59, 19048–19053.

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 2020, 11, 8735–8744.

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

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 2020, 16, 6142–6149.

Biberger, T.; Zachmann, R. J.; Fürstner, A. Grubbs Metathesis Enabled by a Light‐Driven Gem‐Hydrogenation of Internal Alkynes. Angewandte Chemie International Edition 2020, 59, 18423–18429.

Mitschke, B.; Turberg, M.; List, B. Confinement as a Unifying Element in Selective Catalysis. Chem 2020, 6, 2515–2532.

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 2020, 124, 8761–8771.

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 2020, 8, 2000356.

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 2020, 118, e1797916.

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 2020, 92, 1508–1513.

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 2020, 118, e1818858.