Publications of Serena DeBeer

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 .

Maganas, D.; DeBeer, S.; Neese, F. Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-Ray Absorption Spectra of Large Chemical Systems. The Journal of Physical Chemistry A 2018, 122, 1215–1227.

Maganas, D.; DeBeer, S.; Neese, F. A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-Ray Emission Spectra: A Case Study. Inorganic Chemistry 2017, 56, 11819–11836.

Chilkuri, V. G.; DeBeer, S.; Neese, F. Revisiting the Electronic Structure of FeS Monomers Using Ab Initio Ligand Field Theory and the Angular Overlap Model. Inorganic Chemistry 2017, 56, 10418–10436.

Römelt, C.; Song, J.; Tarrago, M.; Rees, J. A.; van Gastel, M.; Weyhermüller, T.; DeBeer, S.; Bill, E.; Neese, F.; Ye, S. Electronic Structure of a Formal Iron(0) Porphyrin Complex Relevant to CO₂ Reduction. Inorganic Chemistry 2017, 56, 4745–4750.

Bjornsson, R.; Neese, F.; DeBeer, S. Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge. Inorganic Chemistry 2017, 56, 1470–1477.

Hugenbruch, S.; Shafaat, H. S.; Krämer, T.; Delgado-Jaime, M. U.; Weber, K.; Neese, F.; Lubitz, W.; DeBeer, S. In Search of Metal Hydrides: an X-Ray Absorption and Emission Study of [NiFe] Hydrogenase Model Complexes. Physical Chemistry Chemical Physics 2016, 18, 10688–10699.

Beckwith, M. A.; Ames, W.; Vila, F. D.; Krewald, V.; Pantazis, D. A.; Mantel, C.; Pécaut, J.; Gennari, M.; Duboc, C.; Collomb, M.-N.; Yano, J.; Rehr, J. J.; Neese, F.; DeBeer, S. How Accurately Can Extended X-Ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II. Journal of the American Chemical Society 2015, 137, 12815–12834.

Gennari, M.; Brazzolotto, D.; Pécaut, J.; Cherrier, M. V.; Pollock, C. J.; DeBeer, S.; Retegan, M.; Pantazis, D. A.; Neese, F.; Rouzières, M.; Clérac, R.; Duboc, C. Dioxygen Activation and Catalytic Reduction to Hydrogen Peroxide by a Thiolate-Bridged Dimanganese(II) Complex with a Pendant Thiol. Journal of the American Chemical Society 2015, 137, 8644–8653.