Altun, A.; Garcia-Ratés, M.; Neese, F.; Bistoni, G.: Unveiling the complex pattern of intermolecular interactions responsible for the stability of the DNA duplex. Chemical Science 12 (38), pp. 12785 - 12793 (2021)

Sharma, B.; Tran, V. A.; Pongratz, T.; Galazzo, L.; Zhurko, I.; Bordignon, E.; Kast, S. M.; Neese, F.; Marx, D.: A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water. Journal of Chemical Theory and Computation 17 (10), pp. 6366 - 6386 (2021)

Hillenbrand, J.; Korber, J. N.; Leutzsch, M.; Nöthling, N.; Fürstner, A.: Canopy Catalysts for Alkyne Metathesis: Investigations into a Bimolecular Decomposition Pathway and the Stability of the Podand Cap. Chemistry – A European Journal 27 (56), pp. 14025 - 14033 (2021)

Juliá, F.; Shao, Q.; Duan, M.; Plutschack, M. B.; Berger, F.; Mateos, J.; Lu, C.; Xue, X.-S.; Houk, K. N.; Ritter, T.: High Site Selectivity in Electrophilic Aromatic Substitutions: Mechanism of C–H Thianthrenation. Journal of the American Chemical Society 143 (39), pp. 16041 - 16054 (2021)

Cornella, J.; Saeb, R.: Air-Stable tris-(stilbene)Ni(0) Complexes. The Strem Chemiker XXXII (1), pp. 2 - 14 (2021)

Marques, F.; Balcerzak, M.; Winkelmann, F.; Zepon, G.; Felderhoff, M.: Review and outlook on high-entropy alloys for hydrogen storage. Energy & Environmental Science 14 (10), pp. 5191 - 5227 (2021)

Nano, K.; Zahariou, G.; Ioannou, P.-C.; Alam, M. M.; Pantazis, D. A.; Raptopoulou, C. P.; Psycharis, V.; Sanakis, Y.; Kyritsis, P.: Electronic properties of the S = 5/2 Mn(II) complexes [Mn{PhC(O)NP(O)PPh₂}(N,N)(NO₃)], (N,N) = phenanthroline, neocuproine, 2,2′-bipyridine. Polyhedron 207 (10), 115374 (2021)

Planas, O.; Cornella, J.: High-valent bismuth redox catalysis. Nachrichten aus der Chemie 69 (10), pp. 79 - 83 (2021)

Reetz, M. T.: Effective Mentoring and the Problem of Assessing Quality in Science. Helvetica Chimica Acta 104 (10), e2100124 (2021)

Singh, G.; Gamboa, S.; Orio, M.; Pantazis, D. A.; Roemelt, M.: Magnetic exchange coupling in Cu dimers studied with modern multireference methods and broken-symmetry coupled cluster theory. Theoretical Chemistry Accounts 140 (10), 139 (2021)

Fürstner, A.: The Ascent of Alkyne Metathesis to Strategy-Level Status. Journal of the American Chemical Society 143 (38), pp. 15538 - 15555 (2021)

Pan, H.-R.; Chen, H.-J.; Wu, Z.-H.; Ge, P.; Ye, S.; Lee, G.-H.; Hsu, H.-F.: Structural and Spectroscopic Evidence for a Side-on Fe(III)–Superoxo Complex Featuring Discrete O–O Bond Distances. JACS Au 1 (9), pp. 1389 - 1398 (2021)

Reetz, M. T.; Garcia-Borràs, M.: The Unexplored Importance of Fleeting Chiral Intermediates in Enzyme-Catalyzed Reactions. Journal of the American Chemical Society 143 (37), pp. 14939 - 14950 (2021)

Sönmez, T.; Belthle, K. S.; Iemhoff, A.; Uecker, J.; Artz, J.; Bisswanger, T.; Stampfer, C.; Hamzah, H. H.; Nicolae, S. A.; Titirici, M.-M. et al.; Palkovits, R.: Metal free-covalent triazine frameworks as oxygen reduction reaction catalysts – structure–electrochemical activity relationship. Catalysis Science & Technology 11 (18), pp. 6191 - 6204 (2021)

Bhattacharyya, K.: Can TDDFT render the electronic excited states ordering of Azine derivative? A closer investigation with DLPNO-STEOM-CCSD. Chemical Physics Letters 779 (9), 138827 (2021)

Koehler, T.; Strauss, I.; Mundstock, A.; Caro, J.; Marlow, F.: Reversible Photoalignment of Azobenzene in the SURMOF HKUST-1. The Journal of Physical Chemistry Letters 12 (36), pp. 8903 - 8908 (2021)

Amatov, T.; Tsuji, N.; Maji, R.; Schreyer, L.; Zhou, H.; Leutzsch, M.; List, B.: Confinement-Controlled, Either syn- or anti-Selective Catalytic Asymmetric Mukaiyama Aldolizations of Propionaldehyde Enolsilanes. Journal of the American Chemical Society 143 (36), pp. 14475 - 14481 (2021)

Dopilka, A.; Childs, A.; Ovchinnikov, A.; Zhao, R.; Bobev, S.; Peng, X.; Chan, C. K.: Structural and Electrochemical Properties of Type VIII Ba₈Ga_16−δSn_30+δ Clathrate (δ ≈ 1) during Lithiation. ACS Applied Materials and Interfaces 13 (36), pp. 42564 - 42578 (2021)

Luo, R.; Schrader, W.: Getting a better overview of a highly PAH contaminated soil: A non-targeted approach assessing the real environmental contamination. Journal of Hazardous Materials 418, 126352 (2021)

Schwengers, S. A.; De, C. K.; Grossmann, O.; Grimm, J. A. A.; Sadlowski, N. R.; Gerosa, G. G.; List, B.: Unified Approach to Imidodiphosphate-Type Brønsted Acids with Tunable Confinement and Acidity. Journal of the American Chemical Society 143 (36), pp. 14835 - 14844 (2021)