Chilkuri, V. G.; Neese, F. Comparison of Many‐Particle Representations for Selected‐CI I: A Tree Based Approach. Journal of Computational Chemistry 2021, 42, 982–1005.

Barone, V.; Alessansdrini, S.; Biczysko, M.; Cheeseman, J. R.; Clary, D. C.; McCoy, A. B.; DiRisio, R. J.; Neese, F.; Melosso, M.; Puzzarini, C. Computational Molecular Spectroscopy. Nature Reviews Methods primers 2021, 1, 38.

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 2021, 143, 7623–7628.

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

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 2021, 60, 7399–7412.

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 2021, 27, 7663–7666.

Obradors, C.; List, B. Azine Activation Via Silylium Catalysis. Journal of the American Chemical Society 2021, 143, 6817–6822.

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

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 2021, 11, 5119–5134.

Kelai, M.; Cahier, B.; Atanasov, M.; Neese, F.; Tong, Y.; Zhang, L.; Bellec, A.; Iasco, O.; Rivière, E.; Guillot, R.; 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 2021, 8, 2395–2404.

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 2021, 143, 6560–6577.

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

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

Sun, X.; Ritter, T. Decarboxylative Polyfluoroarylation of Alkylcarboxylic Acids. Angewandte Chemie International Edition 2021, 60, 10557–10562.

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 2021, 229, 208–231.

Helmich-Paris, B. A Trust-Region Augmented Hessian Implementation for Restricted and Unrestricted Hartree–Fock and Kohn–Sham Methods. The Journal of Chemical Physics 2021, 154, 164104.

Orio, M.; Pantazis, D. A. Successes, Challenges, and Opportunities for Quantum Chemistry in Understanding Metalloenzymes for Solar Fuels Research. Chemical Communications 2021, 57, 3952–3974.

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 2021, 154, 164110.

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 2021, 57, 3909–3912.

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