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. et al.; 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 144 (6), pp. 2637 - 2656 (2022)

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 60 (23), pp. 18031 - 18047 (2021)

Budiyanto, E.; Zerebecki, S.; Weidenthaler, C.; Kox, T.; Kenmoe, S.; Spohr, E.; DeBeer, S.; Rüdiger, O.; Reichenberger, S.; Barcikowski, S. et al.; 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 13 (44), pp. 51962 - 51973 (2021)

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 143 (17), pp. 6560 - 6577 (2021)

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 59 (38), pp. 16544 - 16552 (2020)

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 (15-16), pp. 1525 - 1538 (2020)

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 152 (11), 114107 (2020)

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 59 (2), pp. 984 - 995 (2020)

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 11 (11), pp. 1019 - 1025 (2019)

Chrysina, M.; Heyno, E.; Kutin, Y.; Reus, M.; Nilsson, H.; Nowaczyk, M. M.; DeBeer, S.; Neese, F.; Messinger, J.; Lubitz, W. et al.; 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 116 (34), pp. 16841 - 16846 (2019)

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 58 (8), pp. 5111 - 5125 (2019)

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 150 (10), 104106 (2019)

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 122 (5), pp. 1215 - 1227 (2018)

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 56 (19), pp. 11819 - 11836 (2017)

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 56 (17), pp. 10418 - 10436 (2017)

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 56 (8), pp. 4745 - 4750 (2017)

Bjornsson, R.; Neese, F.; DeBeer, S.: Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge. Inorganic Chemistry 56 (3), pp. 1470 - 1477 (2017)

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 18 (16), pp. 10688 - 10699 (2016)

Beckwith, M. A.; Ames, W.; Vila, F. D.; Krewald, V.; Pantazis, D. A.; Mantel, C.; Pécaut, J.; Gennari, M.; Duboc, C.; Collomb, M.-N. et al.; 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 137 (40), pp. 12815 - 12834 (2015)

Gennari, M.; Brazzolotto, D.; Pécaut, J.; Cherrier, M. V.; Pollock, C. J.; DeBeer, S.; Retegan, M.; Pantazis, D. A.; Neese, F.; Rouzières, M. et al.; 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 137 (26), pp. 8644 - 8653 (2015)