Bodach, A.; Nöthling, N.; Felderhoff, M.: Activation of Molecular Hydrogen by Inter‐ and Intramolecular Al−N Lewis Pairs. European Journal of Inorganic Chemistry 2021 (13), S. 1240 - 1243 (2021)

Sarma, B. B.; Agostini, G.; Farpón, M. G.; Marini, C.; Pfänder, N.; Prieto, G.: Bottom-up assembly of bimetallic nanocluster catalysts from oxide-supported single-atom precursors. Journal of Materials Chemistry A 9 (13), S. 8401 - 8415 (2021)

Xu, Y.; Schrader, W.: Studying the Complexity of Biomass Derived Biofuels. Energies 14 (8), 2032 (2021)

Tarrago, M.; Römelt, C.; Nehrkorn, J. P.; Schnegg, A.; Neese, F.; Bill, E.; Ye, S.: Experimental and Theoretical Evidence for an Unusual Almost Triply Degenerate Electronic Ground State of Ferrous Tetraphenylporphyrin. Inorganic Chemistry 60 (7), S. 4966 - 4985 (2021)

Bodach, A.; Bernert, T.; Fischer, M.; Ley, M. B.; Weidenthaler, C.: Polymorphism of di­methyl­amino­borane N(CH₃)₂-BH₂. Acta Crystallographica Section B 77 (2), S. 299 - 306 (2021)

Herlé, B.; Späth, G.; Schreyer, L.; Fürstner, A.: Total Synthesis of Mycinolide IV and Path‐Scouting for Aldgamycin N. Angewandte Chemie International Edition 60 (14), S. 7893 - 7899 (2021)

Späth, G.; Fürstner, A.: Scalable De Novo Synthesis of Aldgarose and Total Synthesis of Aldgamycin N. Angewandte Chemie International Edition 60 (14), S. 7900 - 7905 (2021)

Sirohiwal, A.; Neese, F.; Pantazis, D. A.: Chlorophyll excitation energies and structural stability of the CP47 antenna of photosystem II: a case study in the first-principles simulation of light-harvesting complexes. Chemical Science 12 (12), S. 4463 - 4476 (2021)

Sharma, M. K.; Rottschäfer, D.; Neumann, B.; Stammler, H.-G.; Danés, S.; Andrada, D. M.; van Gastel, M.; Hinz, A.; Ghadwal, R. S.: Metalloradical Cations and Dications Based on Divinyldiphosphene and Divinyldiarsene Ligands. Chemistry – A European Journal 27 (18), S. 5803 - 5809 (2021)

de Bellis, J.; Felderhoff, M.; Schüth, F.: Mechanochemical Synthesis of Supported Bimetallic Catalysts. Chemistry of Materials 33 (6), S. 2037 - 2045 (2021)

Huang, L.; Bismuto, A.; Rath, S. A.; Trapp, N.; Morandi, B.: Ruthenium‐Catalyzed Dehydrogenation Through an Intermolecular Hydrogen Atom Transfer Mechanism. Angewandte Chemie International Edition 60 (13), S. 7290 - 7296 (2021)

Monkcom, E. C.; de Bruin, D.; de Vries, A. J.; Lutz, M.; Ye, S.; Klein Gebbink, R. J. M.: Structurally Modelling the 2‐His‐1‐Carboxylate Facial Triad with a Bulky N,N,O Phenolate Ligand. Chemistry – A European Journal 27 (16), S. 5191 - 5204 (2021)

Acevedo-Rocha, C. G.; Li, A.; D'Amore, L.; Hoebenreich, S.; Sanchis, J.; Lubrano, P.; Ferla, M. P.; Garcia-Borràs, M.; Osuna, S.; Reetz, M. T.: Pervasive cooperative mutational effects on multiple catalytic enzyme traits emerge via long-range conformational dynamics. Nature Communications 12 (1), 1621 (2021)

Zhu, C.; Mandrelli, F.; Zhou, H.; Maji, R.; List, B.: Catalytic Asymmetric Synthesis of Unprotected β²-Amino Acids. Journal of the American Chemical Society 143 (9), S. 3312 - 3317 (2021)

Sirohiwal, A.; Neese, F.; Pantazis, D. A.: How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction Center. Journal of Chemical Theory and Computation 17 (3), S. 1858 - 1873 (2021)

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)