Obradors, C.; List, B.: Azine Activation via Silylium Catalysis. Journal of the American Chemical Society 143 (18), S. 6817 - 6822 (2021)

Chilkuri, V. G.; Neese, F.: Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations. Journal of Chemical Theory and Computation 17 (5), S. 2868 - 2885 (2021)

Haus, M. O.; Meledin, A.; Leiting, S.; Louven, Y.; Roubicek, N. C.; Moos, S.; Weidenthaler, C.; Weirich, T. E.; Palkovits, R.: Correlating the Synthesis, Structure, and Catalytic Performance of Pt–Re/TiO2 for the Aqueous-Phase Hydrogenation of Carboxylic Acid Derivatives. ACS Catalysis 11 (9), S. 5119 - 5134 (2021)

Kelai, M.; Cahier, B.; Atanasov, M.; Neese, F.; Tong, Y.; Zhang, L.; Bellec, A.; Iasco, O.; Rivière, E.; Guillot, R. et al.; Chacon, C.; Girard, Y.; Lagoute, J.; Rousset, S.; Repain, V.; Otero, E.; Arrio, M.-A.; Sainctavit, P.; Barra, A.-L.; Boillot, M.-L.; Mallah, T.: Robust magnetic anisotropy of a monolayer of hexacoordinate Fe(II) complexes assembled on Cu(111). Inorganic Chemistry Frontiers 8 (9), S. 2395 - 2404 (2021)

Schulz, C. E.; Castillo, R. G.; Pantazis, D. A.; DeBeer, S.; Neese, F.: Structure–Spectroscopy Correlations for Intermediate Q of Soluble Methane Monooxygenase: Insights from QM/MM Calculations. Journal of the American Chemical Society 143 (17), S. 6560 - 6577 (2021)

Siedzielnik, M.; Pantazis, D. A.; Bruniecki, J.; Kaniewska-Laskowska, K.; Dołęga, A.: The Reactivity of the Imine Bond within Polynuclear Nickel(II) Complexes. Crystals 11 (5), 512 (2021)

Winkelmann, F.; Albert, R.; Felderhoff, M.: Synthesis and Effective Thermal Conductivity Measurements of Hollow Mesoporous SiO₂ Spheres for Heat‐Insulating Applications. Energy Technology 9 (5), 2001048 (2021)

Sun, X.; Ritter, T.: Decarboxylative Polyfluoroarylation of Alkylcarboxylic Acids. Angewandte Chemie International Edition 60 (19), S. 10557 - 10562 (2021)

Raseale, S.; Marquart, W.; Jeske, K.; Prieto, G.; Claeys, M.; Fischer, N.: Supported Fe_xNi_y catalysts for the co-activation of CO₂ and small alkanes. Faraday Discussions 229, S. 208 - 231 (2021)

Helmich-Paris, B.: A trust-region augmented Hessian implementation for restricted and unrestricted Hartree–Fock and Kohn–Sham methods. The Journal of Chemical Physics 154 (16), 164104 (2021)

Orio, M.; Pantazis, D. A.: Successes, challenges, and opportunities for quantum chemistry in understanding metalloenzymes for solar fuels research. Chemical Communications 57 (33), S. 3952 - 3974 (2021)

Stoychev, G. L.; Auer, A. A.; Gauss, J.; Neese, F.: DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings. The Journal of Chemical Physics 154 (16), 164110 (2021)

Willems, S.; Toupalas, G.; Reisenbauer, J. C.; Morandi, B.: A site-selective and stereospecific cascade Suzuki–Miyaura annulation of alkyl 1,2-bisboronic esters and 2,2′-dihalo 1,1′-biaryls. Chemical Communications 57 (32), S. 3909 - 3912 (2021)

Amrute, A. P.; de Bellis, J.; Felderhoff, M.; Schüth, F.: Mechanochemical Synthesis of Catalytic Materials. Chemistry – A European Journal 27 (23), S. 6819 - 6847 (2021)

Haack, A.; Hillenbrand, J.; Leutzsch, M.; van Gastel, M.; Neese, F.; Fürstner, A.: Productive Alkyne Metathesis with “Canopy Catalysts” Mandates Pseudorotation. Journal of the American Chemical Society 143 (15), S. 5643 - 5648 (2021)

Patzer, M.; Nöthling, N.; Goddard, R.; Lehmann, C. W.: Absolute Configuration of In Situ Crystallized (+)-γ-Decalactone. Chemistry 3 (2), S. 578 - 584 (2021)

Singha, S.; Buchsteiner, M.; Bistoni, G.; Goddard, R.; Fürstner, A.: A New Ligand Design Based on London Dispersion Empowers Chiral Bismuth–Rhodium Paddlewheel Catalysts. Journal of the American Chemical Society 143 (15), S. 5666 - 5673 (2021)

Jeske, K.; Kiizilkaya, A. C.; López-Luque, I.; Pfänder, N.; Bartsch, M.; Concepción, P.; Prieto, G.: Design of Cobalt Fischer–Tropsch Catalysts for the Combined Production of Liquid Fuels and Olefin Chemicals from Hydrogen-Rich Syngas. ACS Catalysis 11 (8), S. 4784 - 4798 (2021)

Xu, P.; López-Rojas, P.; Ritter, T.: Radical Decarboxylative Carbometalation of Benzoic Acids: A Solution to Aromatic Decarboxylative Fluorination. Journal of the American Chemical Society 143 (14), S. 5349 - 5354 (2021)

Mell, B.; Rust, J.; Lehmann, C. W.; Berger, R. J. F.; Otte, D.; Ertl, M.; Monkowius, U.; Mohr, F.: Arylamidoethyl-Functionalized Imidazolium Salts: Precursors for Dianionic [C,N,C]^2– Carbene Ligands at a Platinum Center. Organometallics 40 (7), S. 890 - 898 (2021)