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Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex
Authors: Römelt, Michael; Krewald, Vera; Pantazis, Dimitrios
Date of Publication (YYYY-MM-DD): 2018-01
Title of Journal: Journal of Chemical Theory and Computation
Volume: 14
Issue / Number: 1
Start Page: 166
End Page: 179
Document Type: Article
ID: 735582.0
The First State in the Catalytic Cycle of the Water-Oxidizing Enzyme: Identification of a Water-Derived mu-Hydroxo Bridge
Authors: Lohmiller, Thomas; Krewald, Vera; Sedoud, Arezki; Rutherford, A. William; Neese, Frank; Lubitz, Wolfgang; Pantazis, Dimitrios A.; Cox, Nicholas
Date of Publication (YYYY-MM-DD): 2017
Title of Journal: Journal of the American Chemical Society
Volume: 139
Issue / Number: 41
Start Page: 14412
End Page: 14424
Document Type: Article
ID: 735235.0
Understanding and tuning the properties of redox-accumulating manganese helicates.
Authors: Krewald, Vera; Pantazis, Dimitrios A.
Date of Publication (YYYY-MM-DD): 2016
Title of Journal: Dalton Transactions
Volume: 45
Start Page: 18900
End Page: 18908
Document Type: Article
ID: 722711.0
Insight into Photosynthetic Water Oxidation through Theoretical Spectroscopy.
Authors: Krewald, Vera
Name of University: Reinische Friedrich-Wilhelm-Universität
Place of University: Bonn
Date of Approval (YYYY-MM-DD): 2014-05-12
Document Type: PhD-Thesis
ID: 709070.0
Structural Subunits of Natural and Artificial Water Oxidation Catalysts Investigated in Terms of Their Spectroscopic and Magnetic Properties
Authors: Krewald, Vera; Neese, Frank; Pantazis, Dimitrios A.
Date of Publication (YYYY-MM-DD): 2014
Title of Journal: Journal of Biological Inorganic Chemistry
Volume: 19
Issue / Number: Suppl. 1
Start Page: S499
End Page: S499
Document Type: Article
ID: 708197.0
Spectroscopically consistent Mn oxidation state assignments of the natural water splitting catalyst
Authors: Krewald, Vera; Retegan, Marius; Neese, Frank; Pantazis, Dimitrios A.
Date of Publication (YYYY-MM-DD): 2014
Title of Journal: Journal of Biological Inorganic Chemistry
Volume: 19
Issue / Number: Suppl. 2
Start Page: S771
End Page: S771
Document Type: Article
ID: 708198.0
Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S 2 state: a combined EPR and DFT study
Authors: Lohmiller, Thomas; Krewald, Vera; Perez-Navarro, Montserrat; Retegan, Marius; Rapatskiy, Leonid; Nowaczyk, Marc M.; Boussac, Alain; Neese, Frank; Lubitz, Wolfgang; Pantazis, Dimitrios A.; Cox, Nicholas
Date of Publication (YYYY-MM-DD): 2014
Title of Journal: Physical Chemistry Chemical Physics
Volume: 16
Issue / Number: 24
Start Page: 11877
End Page: 11892
Document Type: Article
ID: 708201.0
The diverse functions of calcium in natural water oxidation
Authors: Pantazis, Dimitrios A.; Retegan, Marius; Krewald, Vera; Neese, Frank; Cox, Nicholas
Date of Publication (YYYY-MM-DD): 2014
Title of Journal: Journal of Biological Inorganic Chemistry
Volume: 19
Issue / Number: Suppl. 2
Start Page: S762
End Page: S763
Document Type: Article
ID: 708865.0
The Protonation States of Oxo-Bridged MnIV Dimers Resolved by Experimental and Computational Mn K Pre-Edge X-ray Absorption Spectroscopy
Authors: Krewald, Vera; Lassalle-Kaiser, Benedikt; Boron, Thaddeus T.; Pollock, Christopher J.; Kern, Jan; Beckwith, Martha A.; Yachandra, Vittal K.; Pecoraro, Vincent L.; Yano, Junko; Neese, Frank; DeBeer, Serena
Date of Publication (YYYY-MM-DD): 2013
Title of Journal: Inorganic Chemistry
Volume: 52
Start Page: 12904
End Page: 12914
Document Type: Article
ID: 681952.0
On the Magnetic and Spectroscopic Properties of High-Valent Mn3CaO4 Cubanes as Structural Units of Natural and Artificial Water-Oxidizing Catalysts
Authors: Krewald, Vera; Neese, Frank; Pantazis, Dimitrios A.
Date of Publication (YYYY-MM-DD): 2013
Title of Journal: Journal of the American Chemical Society
Volume: 135
Issue / Number: 15
Start Page: 5726
End Page: 5739
Document Type: Article
ID: 682073.0
Entries: 1-10  
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