Helmich-Paris, B.; de Souza, B.; Neese, F.; Izsák, R. An Improved Chain of Spheres for Exchange Algorithm. The Journal of Chemical Physics 2021, 155, 104109.

Stegmann, N.; Petersen, H.; Weidenthaler, C.; Schmidt, W. Facile Synthesis of Novel, Known, and Low-Valent Transition Metal Phosphates Via Reductive Phosphatization. Journal of Materials Chemistry A 2021, 9, 18247–18250.

Dopilka, A.; Childs, A.; Bobev, S.; Chan, C. K. Electrochemical Lithium Alloying Behavior of Guest-Free Type II Silicon Clathrates. The Journal of Physical Chemistry C 2021, 125, 19110–19118.

Meng, Z.; Spohr, S. M.; Tobegen, S.; Farès, C.; Fürstner, A. A Unified Approach to Polycyclic Alkaloids of the Ingenamine Estate: Total Syntheses of Keramaphidin B, Ingenamine, and Nominal Njaoamine I. Journal of the American Chemical Society 2021, 143, 14402–14414.

Bähr, A.; Petersen, H.; Tüysüz, H. Large-Scale Production of Carbon-Supported Cobalt-Based Functional Nanoparticles for Oxygen Evolution Reaction. ChemCatChem 2021, 13, 3824–3835.

Drosou, M.; Pantazis, D. A. Redox Isomerism in the S₃ State of the Oxygen-Evolving Complex Resolved by Coupled Cluster Theory. Chemistry – A European Journal 2021, 27, 12815–12825.

Klemenz, S.; Stegmüller, A.; Yoon, S.; Felser, C.; Tüysüz, H.; Weidenkaff, A. Holistic View on Materials Development: Water Electrolysis as a Case Study. Angewandte Chemie International Edition 2021, 60, 20094–20100.

Böck, D.; Beuchel, A.; Goddard, R.; Imming, P.; Seidel, R. W. Structural Characterization of Two Polymorphs of 1-(4-Methylpyridin-2-Yl)Thiourea and Two Derived 2-Aminothiazoles. Journal of Chemical Crystallography 2021, 51, 394–404.

Davies, T. Q.; Murphy, J. J.; Dousset, M.; Fürstner, A. Nickel-Catalyzed Enantioselective Synthesis of Pre-Differentiated Homoallylic Syn- or Anti-1,2-Diols from Aldehydes and Dienol Ethers. Journal of the American Chemical Society 2021, 143, 13489–13494.

Petersen, H.; Reichle, S.; Leiting, S.; Losch, P.; Kersten, W.; Rathmann, T.; Tseng, J.; Etter, M.; Schmidt, W.; Weidenthaler, C. In Situ Synchrotron X-Ray Diffraction Studies of the Mechanochemical Synthesis of ZnS from its Elements. Chemistry – A European Journal 2021, 27, 12558–12565.

Juliá, F.; Yan, J.; Paulus, F.; Ritter, T. Vinyl Thianthrenium Tetrafluoroborate: A Practical and Versatile Vinylating Reagent Made from Ethylene. Journal of the American Chemical Society 2021, 143, 12992–12998.

Kondyli, A.; Schrader, W. Study of Crude Oil Fouling from Sulfur-Containing Compounds Using High-Resolution Mass Spectrometry. Energy & Fuels 2021, 35, 13022–13029.

Caló, F. P.; Bistoni, G.; Auer, A. A.; Leutzsch, M.; Fürstner, A. Triple Resonance Experiments for the Rapid Detection of ¹⁰³Rh NMR Shifts: A Combined Experimental and Theoretical Study into Dirhodium and Bismuth–Rhodium Paddlewheel Complexes. Journal of the American Chemical Society 2021, 143, 12473–12479.

Pang, Y.; Leutzsch, M.; Nöthling, N.; Katzenburg, F.; Cornella, J. Catalytic Hydrodefluorination Via Oxidative Addition, Ligand Metathesis, and Reductive Elimination at Bi(I)/Bi(III) Centers. Journal of the American Chemical Society 2021, 143, 12487–12493.

Yu, L.; Shi, M.; Wang, Z.; Xing, X.; Ali, M. U.; He, Y.; Meng, H. Tuning the UV/Vis Absorption Spectra of Electrochromic Small Molecular Radicals Through Bridge Modulation. ChemPhysChem 2021, 22, 1684–1691.

Lechner, M. H.; Neese, F.; Izsák, R. An Excited State Coupled-Cluster Study on Indigo Dyes. Molecular Physics 2021, e1965235.

Payne, M. T.; Neumann, C. N.; Stavitski, E.; Dincǎ, M. Complexes of Platinum Group Metals with a Conformationally Locked Scorpionate in a Metal–Organic Framework: An Unusually Close Apical Interaction of Palladium(II). Inorganic Chemistry 2021, 60, 11764–11774.

Yiannakas, E.; Grimes, M. I.; Whitelegge, J. T.; Fürstner, A.; Hulme, A. N. An Alkyne Metathesis Based Approach to the Synthesis of the Anti-Malarial Macrodiolide Samroiyotmycin A. Angewandte Chemie International Edition 2021, 60, 18504–18508.

Onur Şahin, E.; Dai, Y.; Chan, C. K.; Tüysüz, H.; Schmidt, W.; Lim, J.; Zhang, S.; Scheu, C.; Weidenthaler, C. Monitoring the Structure Evolution of Titanium Oxide Photocatalysts: From the Molecular Form Via the Amorphous State to the Crystalline Phase. Chemistry – A European Journal 2021, 27, 11600–11608.

Ásgeirsson, V.; Birgisson, B. O.; Bjornsson, R.; Becker, U.; Neese, F.; Riplinger, C.; Jónsson, H. Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following. Journal of Chemical Theory and Computation 2021, 17, 4929–4945.