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Vera Krewald
Vera Krewald
Verified email at chemie.tu-darmstadt.de
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Metal oxidation states in biological water splitting
V Krewald, M Retegan, N Cox, J Messinger, W Lubitz, S DeBeer, F Neese, ...
Chemical Science 6 (3), 1676-1695, 2015
3302015
Theoretical evaluation of structural models of the S2 state in the oxygen evolving complex of photosystem II: protonation states and magnetic interactions
W Ames, DA Pantazis, V Krewald, N Cox, J Messinger, W Lubitz, F Neese
Journal of the American Chemical Society 133 (49), 19743-19757, 2011
3132011
A five-coordinate Mn (IV) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding
M Retegan, V Krewald, F Mamedov, F Neese, W Lubitz, N Cox, ...
Chemical Science, 2016
1862016
Theoretical magnetochemistry of dinuclear manganese complexes: broken symmetry density functional theory investigation on the influence of bridging motifs on structure and …
DA Pantazis, V Krewald, M Orio, F Neese
Dalton Transactions 39 (20), 4959-4967, 2010
1142010
Spin state as a marker for the structural evolution of nature’s water-splitting catalyst
V Krewald, M Retegan, F Neese, W Lubitz, DA Pantazis, N Cox
Inorganic chemistry 55 (2), 488-501, 2016
1122016
On the magnetic and spectroscopic properties of high-valent Mn3CaO4 cubanes as structural units of natural and artificial water-oxidizing catalysts
V Krewald, F Neese, DA Pantazis
Journal of the American Chemical Society 135 (15), 5726-5739, 2013
982013
Metal‐Ligand Cooperative Synthesis of Benzonitrile by Electrochemical Reduction and Photolytic Splitting of Dinitrogen
F Schendzielorz, M Finger, J Abbenseth, C Würtele, V Krewald, ...
Angewandte Chemie International Edition 58 (3), 830-834, 2019
962019
Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S 2 state: a combined EPR and DFT study
T Lohmiller, V Krewald, MP Navarro, M Retegan, L Rapatskiy, ...
Physical Chemistry Chemical Physics 16 (24), 11877-11892, 2014
922014
The First State in the Catalytic Cycle of the Water-Oxidizing Enzyme: Identification of a Water-Derived μ-Hydroxo Bridge
T Lohmiller, V Krewald, A Sedoud, AW Rutherford, F Neese, W Lubitz, ...
Journal of the American Chemical Society 139 (41), 14412-14424, 2017
752017
Principles of natural photosynthesis
V Krewald, M Retegan, DA Pantazis
Solar Energy for Fuels, 23-48, 2015
742015
Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed …
M Roemelt, V Krewald, DA Pantazis
Journal of chemical theory and computation 14 (1), 166-179, 2018
682018
Experimental and Computational X-ray Emission Spectroscopy as a Direct Probe of Protonation States in Oxo-Bridged MnIV Dimers Relevant to Redox-Active Metalloproteins
B Lassalle-Kaiser, TT Boron III, V Krewald, J Kern, MA Beckwith, ...
Inorganic chemistry 52 (22), 12915-12922, 2013
672013
The Protonation States of Oxo-Bridged MnIV Dimers Resolved by Experimental and Computational Mn K Pre-Edge X-ray Absorption Spectroscopy
V Krewald, B Lassalle-Kaiser, TT Boron III, CJ Pollock, J Kern, ...
Inorganic chemistry 52 (22), 12904-12914, 2013
582013
Active Site Identification in FeNC Catalysts and Their Assignment to the Oxygen Reduction Reaction Pathway by In Situ 57Fe Mössbauer Spectroscopy
L Ni, C Gallenkamp, S Paul, M Kübler, P Theis, S Chabbra, K Hofmann, ...
Advanced Energy and Sustainability Research 2 (2), 2000064, 2021
522021
Ca K-edge XAS as a probe of calcium centers in complex systems
V Martin-Diaconescu, M Gennari, B Gerey, E Tsui, J Kanady, R Tran, ...
Inorganic chemistry 54 (4), 1283-1292, 2015
512015
Redox potential tuning by redox-inactive cations in Nature’s water oxidizing catalyst and synthetic analogues
V Krewald, F Neese, D Pantazis
Physical Chemistry Chemical Physics, 2016
472016
Identification of the catalytically dominant iron environment in iron-and nitrogen-doped carbon catalysts for the oxygen reduction reaction
L Ni, C Gallenkamp, S Wagner, E Bill, V Krewald, UI Kramm
Journal of the American Chemical Society 144 (37), 16827-16840, 2022
422022
How accurately can extended X-ray absorption spectra be predicted from first principles? Implications for modeling the oxygen-evolving complex in photosystem II
MA Beckwith, W Ames, FD Vila, V Krewald, DA Pantazis, C Mantel, ...
Journal of the American Chemical Society 137 (40), 12815-12834, 2015
362015
Cyanate formation via photolytic splitting of dinitrogen
B Schluschaß, JH Borter, S Rupp, S Demeshko, C Herwig, C Limberg, ...
Jacs Au 1 (6), 879-894, 2021
352021
Calibration of computational Mössbauer spectroscopy to unravel active sites in FeNC catalysts for the oxygen reduction reaction
C Gallenkamp, UI Kramm, J Proppe, V Krewald
International Journal of Quantum Chemistry, e26394, 2020
312020
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