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Ouyang, J.; Bae, H.; Jordi, S.; Dao, Q. M.; Dossenbach, S.; Dehn, S.; Lingnau, J. B.; De, C. K.; Kraft, P.; List, B.: The Smelling Principle of Vetiver Oil, Unveiled by Chemical Synthesis. Angewandte Chemie International Edition 60 (11), S. 5666 - 5672 (2021)

Yu, M.; Li, G.; Fu, C.; Liu, E.; Manna, K.; Budiyanto, E.; Yang, Q.; Felser, C.; Tüysüz, H.: Tunable e_g Orbital Occupancy in Heusler Compounds for Oxygen Evolution Reaction. Angewandte Chemie International Edition 60 (11), S. 5800 - 5805 (2021)

Bhattacharyya, K.; Poidevin, C.; Auer, A. A.: Structure and Reactivity of IrO_x Nanoparticles for the Oxygen Evolution Reaction in Electrocatalysis: An Electronic Structure Theory Study. The Journal of Physical Chemistry C 125 (8), S. 4379 - 4390 (2021)

Woeste, A.-L.; Balcerzak, M.; Urbanczyk, R.; Felderhoff, M.: Mg‐Based System for H₂ Sorption from CH₄/H₂ Gas Mixture. Energy Technology 9 (3), 2001079 (2021)

Li, G.; Qin, Y.; Fontaine, N. T.; Ng Fuk Chong, M.; Maria-Solano, M. A.; Feixas, F.; Cadet, X. F.; Pandjaitan, R.; Garcia‐Borràs, M.; Cadet, F. et al.; Reetz, M. T.: Machine Learning Enables Selection of Epistatic Enzyme Mutants for Stability Against Unfolding and Detrimental Aggregation. Chembiochem 22 (5), S. 904 - 914 (2021)

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)