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Drosou, M.; Zahariou, G.; Pantazis, D. A.: Orientational Jahn–Teller Isomerism in the Dark‐Stable State of Nature's Water Oxidase. Angewandte Chemie International Edition 60 (24), pp. 13493 - 13499 (2021)

Guo, Y.; Sivalingam, K.; Kollmar, C.; Neese, F.: Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). II. The full rank NEVPT2 (FR-NEVPT2) formulation. The Journal of Chemical Physics 154 (21), 214113 (2021)

Guo, Y.; Sivalingam, K.; Neese, F.: Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 construction. The Journal of Chemical Physics 154 (21), 214111 (2021)

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Lansbergen, B.; Granatino, P.; Ritter, T.: Site-Selective C–H alkylation of Complex Arenes by a Two-Step Aryl Thianthrenation-Reductive Alkylation Sequence. Journal of the American Chemical Society 143 (21), pp. 7909 - 7914 (2021)

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Optenhostert, T.; Puthenkalam, S.; Stegmann, N.; Steffen, M.; Schmidt, W.: Catalytic Hydrodesulfurization of Gaseous Fuels with Autogenously Formed Hydrogen. Chemie-Ingenieur-Technik 93 (6), pp. 1028 - 1032 (2021)

Chilkuri, V. G.; Neese, F.: Comparison of many‐particle representations for selected‐CI I: A tree based approach. Journal of Computational Chemistry 42 (14), pp. 982 - 1005 (2021)

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Jia, H.; Häring, A. P.; Berger, F.; Zhang, L.; Ritter, T.: Trifluoromethyl Thianthrenium Triflate: A Readily Available Trifluoromethylating Reagent with Formal CF₃⁺, CF₃^•, and CF₃^– Reactivity. Journal of the American Chemical Society 143 (20), pp. 7623 - 7628 (2021)

Vetere, A.; Pröfrock, D.; Schrader, W.: Qualitative and Quantitative Evaluation of Sulfur-Containing Compound Types in Heavy Crude Oil and Its Fractions. Energy & Fuels 35 (10), pp. 8723 - 8732 (2021)

Schulz, C. E.; van Gastel, M.; Pantazis, D. A.; Neese, F.: Converged Structural and Spectroscopic Properties for Refined QM/MM Models of Azurin. Inorganic Chemistry 60 (10), pp. 7399 - 7412 (2021)

Zachmann, R. J.; Fürstner, A.: Light‐Driven gem‐Hydrogenation: An Orthogonal Entry into “Second Generation” Ruthenium Carbene Catalysts for Olefin Metathesis. Chemistry – A European Journal 27 (28), pp. 7663 - 7666 (2021)