Chatterjee, S.; Harden, I.; Bistoni, G.; Castillo, R. G.; Chabbra, S.; van Gastel, M.; Schnegg, A.; Bill, E.; Birrell, J. A.; Morandi, B.; Neese, F.; DeBeer, S. A Combined Spectroscopic and Computational Study on the Mechanism of Iron-Catalyzed Aminofunctionalization of Olefins Using Hydroxylamine Derived N–O Reagent as the “Amino” Source and “Oxidant”. Journal of the American Chemical Society 2022, 144, 2637–2656.

Spiller, N.; Bjornsson, R.; DeBeer, S.; Neese, F. Carbon Monoxide Binding to the Iron–Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics Investigation. Inorganic Chemistry 2021, 60, 18031–18047.

Budiyanto, E.; Zerebecki, S.; Weidenthaler, C.; Kox, T.; Kenmoe, S.; Spohr, E.; DeBeer, S.; Rüdiger, O.; Reichenberger, S.; Barcikowski, S.; Tüysüz, H. Impact of Single-Pulse, Low-Intensity Laser Post-Processing on Structure and Activity of Mesostructured Cobalt Oxide for the Oxygen Evolution Reaction. ACS Applied Materials and Interfaces 2021, 13, 51962–51973.

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.

Yu, M.; Moon, G.-H.; Castillo, R. G.; DeBeer, S.; Weidenthaler, C.; Tüysüz, H. Dual Role of Silver Moieties Coupled with Ordered Mesoporous Cobalt Oxide towards Electrocatalytic Oxygen Evolution Reaction. Angewandte Chemie International Edition 2020, 59, 16544–16552.

Spiller, N.; Chilkuri, V. G.; DeBeer, S.; Neese, F. Sulfur vs. Selenium as Bridging Ligand in Di‐Iron Complexes: A Theoretical Analysis. European Journal of Inorganic Chemistry 2020, 2020, 1525–1538.

Maganas, D.; Kowalska, J. K.; Van Stappen, C.; DeBeer, S.; Neese, F. Mechanism of L_2,3-edge x-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment—A case study on V^(IV)/V^(III) complexes. The Journal of Chemical Physics 2020, 152, 114107.

Chilkuri, V. G.; DeBeer, S.; Neese, F. Ligand Field Theory and Angular Overlap Model Based Analysis of the Electronic Structure of Homovalent Iron–Sulfur Dimers. Inorganic Chemistry 2020, 59, 984–995.

DeRosha, D. E.; Chilkuri, V. G.; Van Stappen, C.; Bill, E.; Mercado, B. Q.; DeBeer, S.; Neese, F.; Holland, P. L. Planar three-coordinate iron sulfide in a synthetic [4Fe-3S] cluster with biomimetic reactivity. Nature Chemistry 2019, 11, 1019–1025.

Chrysina, M.; Heyno, E.; Kutin, Y.; Reus, M.; Nilsson, H.; Nowaczyk, M. M.; DeBeer, S.; Neese, F.; Messinger, J.; Lubitz, W.; Cox, N. Five-coordinate Mn^IV intermediate in the activation of nature’s water splitting cofactor. Proceedings of the National Academy of Sciences of the United States of America 2019, 116, 16841–16846.

Kalläne, S. I.; Hahn, A. W.; Weyhermüller, T.; Bill, E.; Neese, F.; DeBeer, S.; van Gastel, M. Spectroscopic and Quantum Chemical Investigation of Benzene-1,2-dithiolate-Coordinated Diiron Complexes with Relevance to Dinitrogen Activation. Inorganic Chemistry 2019, 58, 5111–5125.

Maganas, D.; Kowalska, J. K.; Nooijen, M.; DeBeer, S.; Neese, F. Comparison of multireference ab initio wavefunction methodologies for X- ray absorption edges: A case study on [Fe(II/III)Cl₄]^2-/1- molecules. The Journal of Chemical Physics 2019, 150, 104106 .