Löffler, L. E.; Wirtz, C.; Fürstner, A.: Collective Total Synthesis of Casbane Diterpenes: One Strategy, Multiple Targets. Angewandte Chemie International Edition 60 (10), S. 5316 - 5322 (2021)

Berraud-Pache, R.; Santamaría-Aranda, E.; de Souza, B.; Bistoni, G.; Neese, F.; Sampedro, D.; Izsák, R.: Redesigning donor–acceptor Stenhouse adduct photoswitches through a joint experimental and computational study. Chemical Science 12 (8), S. 2916 - 2924 (2021)

Huang, Z.; Zhang, Y.; Zhang, W.-X.; Wei, J.; Ye, S.; Xi, Z.: A tris-spiro metalla-aromatic system featuring Craig-Möbius aromaticity. Nature Communications 12 (1), 1319 (2021)

Sun, T.; Peinecke, K.; Urbanczyk, R.; Felderhoff, M.: Influence of Synthesis Gas Components on Hydrogen Storage Properties of Sodium Aluminum Hexahydride. Hydrogen 2 (1), S. 147 - 159 (2021)

Felderhoff, M.: Ammonia Synthesis and Mechanochemistry. Joule 5 (2), S. 297 - 299 (2021)

Hess, S. N.; Mo, X.; Wirtz, C.; Fürstner, A.: Total Synthesis of Limaol. Journal of the American Chemical Society 143 (6), S. 2464 - 2469 (2021)

Fürstner, A.: Lessons from Natural Product Total Synthesis: Macrocyclization and Postcyclization Strategies. Accounts of Chemical Research 54 (4), S. 861 - 874 (2021)

Beck, M. E.; Riplinger, C.; Neese, F.; Bistoni, G.: Unraveling individual host–guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding. Journal of Computational Chemistry 42 (5), S. 293 - 302 (2021)

Ni, Z.; Guo, Y.; Neese, F.; Li, W.; Li, S.: Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems. Journal of Chemical Theory and Computation 17 (2), S. 756 - 766 (2021)

Zahariou, G.; Ioannidis, N.; Sanakis, Y.; Pantazis, D. A.: Arrested Substrate Binding Resolves Catalytic Intermediates in Higher‐Plant Water Oxidation. Angewandte Chemie International Edition 60 (6), S. 3156 - 3162 (2021)

Altun, A.; Izsák, R.; Bistoni, G.: Local energy decomposition of coupled‐cluster interaction energies: Interpretation, benchmarks, and comparison with symmetry‐adapted perturbation theory. International Journal of Quantum Chemistry 121 (3), e26339 (2021)

Helmich-Paris, B.: Simulating X‐ray absorption spectra with complete active space self‐consistent field linear response methods. International Journal of Quantum Chemistry 121 (3), e26559 (2021)

Izsák, R.: A local similarity transformed equation of motion approach for calculating excited states. International Journal of Quantum Chemistry 121 (3), e26327 (2021)

Wang, Y.; Lee, J.; Hou, X.; Labanti, C.; Yan, J.; Mazzolini, E.; Parhar, A.; Nelson, J.; Kim, J.-S.; Li, Z.: Recent Progress and Challenges toward Highly Stable Nonfullerene Acceptor‐Based Organic Solar Cells. Advanced Energy Materials 11 (5), 2003002 (2021)

Reetz, M. T.: A breakthrough in protein engineering of a glycosyltransferase. Green Synthesis and Catalysis 2 (1), S. 4 - 5 (2021)

Jalalpoor, D.; Göhl, D.; Paciok, P.; Heggen, M.; Knossalla, J.; Radev, I.; Peinecke, V.; Weidenthaler, C.; Mayrhofer, K. J. J.; Ledendecker, M. et al.; Schüth, F.: The Impact of Antimony on the Performance of Antimony Doped Tin Oxide Supported Platinum for the Oxygen Reduction Reaction. Journal of the Electrochemical Society 168 (2), 024502 (2021)

Belli, R. G.; Pantazis, D. A.; McDonald, R.; Rosenberg, L.: Reversible Silylium Transfer between P‐H and Si‐H Donors. Angewandte Chemie International Edition 60 (5), S. 2379 - 2384 (2021)

Fürstner, A.: Iron Catalyzed C-C-Bond Formation: From Canonical Cross Coupling to a Quest for New Reactivity. Bulletin of the Chemical Society of Japan 94 (2), S. 666 - 677 (2021)

Lehmann, U.; Goddard, R.; Tonner, R.; Reetz, M. T.: Towards self-doping multimetal porphyrin systems. Journal of Porphyrins and Phthalocyanines 25 (2), S. 162 - 167 (2021)

Ravera, E.; Gigli, L.; Czarniecki, B.; Lang, L.; Kümmerle, R.; Parigi, G.; Piccioli, M.; Neese, F.; Luchinat, C.: A Quantum Chemistry View on Two Archetypical Paramagnetic Pentacoordinate Nickel(II) Complexes Offers a Fresh Look on Their NMR Spectra. Inorganic Chemistry 60 (3), S. 2068 - 2075 (2021)