Publikationen des MPI für Kohlenforschung

Publikationen von Serena DeBeer

Zeitschriftenartikel (35)

2021
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
2020
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Maganas, D.; Kowalska, J. K.; Van Stappen, C.; DeBeer, S.; Neese, F. Mechanism of L2,3-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.
Zeitschriftenartikel
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.
2019
Zeitschriftenartikel
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.
Zeitschriftenartikel
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 MnIV 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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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 .
2018
Zeitschriftenartikel
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.
2017
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
2016
Zeitschriftenartikel
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.
2015
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Bjornsson, R.; Neese, F.; Schrock, R. R.; Einsle, O.; DeBeer, S. The discovery of Mo(III) in FeMoco: reuniting enzyme and model chemistry. Journal of Biological Inorganic Chemistry 2015, 20, 447–460.
Zeitschriftenartikel
Krewald, V.; Retegan, M.; Cox, N.; Messinger, J.; Lubitz, W.; DeBeer, S.; Neese, F.; Pantazis, D. A. Metal oxidation states in biological water splitting. Chemical Science 2015, 6, 1676–1695.
Zur Redakteursansicht