2023

Chrysina, Maria ; Drosou, Maria ; Castillo, Rebeca G. ; Reus, Michael ; Neese, Frank ; Krewald, Vera ; Pantazis, Dimitrios A. ; DeBeer, Serena (2023)
Nature of s-states in the Oxygen-evolving complex resolved by high-energy resolution fluorescence detected x-ray absorption spectroscopy.
In: Journal of the American Chemical Society, 145 (47)
doi: 10.1021/jacs.3c06046
Artikel, Bibliographie

2019

Stein, Christopher J. ; Pantazis, Dimitrios A. ; Krewald, Vera (2019)
Orbital Entanglement Analysis of Exchange-Coupled Systems.
In: The Journal of Physical Chemistry Letters, 10
doi: 10.1021/acs.jpclett.9b02417
Artikel, Bibliographie

Krewald, Vera ; Neese, Frank ; Pantazis, Dimitrios A. (2019)
Implications of structural heterogeneity for the electronic structure of the final oxygen-evolving intermediate in photosystem II.
In: Journal of Inorganic Biochemistry
doi: 10.1016/j.jinorgbio.2019.110797
Artikel, Bibliographie

Krewald, Vera ; Pantazis, Dimitrios A.
Hrsg.: Broclawik, Ewa ; Borowski, Tomasz ; Radoń, Mariusz (2019)
Applications of the Density Matrix Renormalization Group to Exchange-Coupled Transition Metal Systems.
In: Transition Metals in Coordination Environments: Computational Chemistry and Catalysis Viewpoints
doi: 10.1007/978-3-030-11714-6_4
Buchkapitel, Bibliographie

2018

Roemelt, Michael ; Krewald, Vera ; Pantazis, Dimitrios A. (2018)
Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex.
In: Journal of Chemical Theory and Computation, 14 (1)
doi: 10.1021/acs.jctc.7b01035
Artikel, Bibliographie

2017

Lohmiller, Thomas ; Krewald, Vera ; Sedoud, Arezki ; Rutherford, A. William ; Neese, Frank ; Lubitz, Wolfgang ; Pantazis, Dimitrios A. ; Cox, Nicholas (2017)
The First State in the Catalytic Cycle of the Water-Oxidizing Enzyme: Identification of a Water-Derived μ-Hydroxo Bridge.
In: Journal of the American Chemical Society, 139 (41)
doi: 10.1021/jacs.7b05263
Artikel, Bibliographie

2016

Krewald, Vera ; Retegan, Marius ; Pantazis, Dimitrios A. (2016)
Principles of Natural Photosynthesis.
In: Solar Energy for Fuels
doi: 10.1007/128_2015_645
Buchkapitel, Bibliographie

Krewald, Vera ; Neese, Frank ; Pantazis, Dimitrios A. (2016)
Redox potential tuning by redox-inactive cations in nature's water oxidizing catalyst and synthetic analogues.
In: Physical Chemistry Chemical Physics, 18 (16)
doi: 10.1039/C5CP07213A
Artikel, Bibliographie

Krewald, Vera ; Retegan, Marius ; Neese, Frank ; Lubitz, Wolfgang ; Pantazis, Dimitrios A. ; Cox, Nicholas (2016)
Spin State as a Marker for the Structural Evolution of Nature’s Water-Splitting Catalyst.
In: Inorganic Chemistry, 55 (2)
doi: 10.1021/acs.inorgchem.5b02578
Artikel, Bibliographie

Krewald, Vera ; Pantazis, Dimitrios A. (2016)
Understanding and tuning the properties of redox-accumulating manganese helicates.
In: Dalton Transactions, 45 (47)
doi: 10.1039/C6DT02800D
Artikel, Bibliographie

Retegan, Marius ; Krewald, Vera ; Mamedov, Fikret ; Neese, Frank ; Lubitz, Wolfgang ; Cox, Nicholas ; Pantazis, Dimitrios A. (2016)
A five-coordinate Mn(IV) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding.
In: Chemical Science, 7 (1)
doi: 10.1039/C5SC03124A
Artikel, Bibliographie

2015

Beckwith, Martha A. ; Ames, William ; Vila, Fernando D. ; Krewald, Vera ; Pantazis, Dimitrios A. ; Mantel, Claire ; Pécaut, Jacques ; Gennari, Marcello ; Duboc, Carole ; Collomb, Marie-Noëlle ; Yano, Junko ; Rehr, John J. ; Neese, Frank ; DeBeer, Serena (2015)
How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II.
In: Journal of the American Chemical Society, 137 (40)
doi: 10.1021/jacs.5b00783
Artikel, Bibliographie

Krewald, Vera ; Retegan, Marius ; Cox, Nicholas ; Messinger, Johannes ; Lubitz, Wolfgang ; DeBeer, Serena ; Neese, Frank ; Pantazis, Dimitrios A. (2015)
Metal oxidation states in biological water splitting.
In: Chemical Science, 6 (3)
doi: 10.1039/C4SC03720K
Artikel, Bibliographie

Krewald, Vera ; Neese, Frank ; Pantazis, Dimitrios A. (2015)
Resolving the Manganese Oxidation States in the Oxygen-evolving Catalyst of Natural Photosynthesis.
In: Israel Journal of Chemistry, 55 (11-12)
doi: 10.1002/ijch.201500051
Artikel, Bibliographie

2014

Lohmiller, Thomas ; Krewald, Vera ; Navarro, Montserrat Pérez ; Retegan, Marius ; Rapatskiy, Leonid ; Nowaczyk, Marc M. ; Boussac, Alain ; Neese, Frank ; Lubitz, Wolfgang ; Pantazis, Dimitrios A. ; Cox, Nicholas (2014)
Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S2 state: a combined EPR and DFT study.
In: Physical Chemistry Chemical Physics, 16 (24)
doi: 10.1039/c3cp55017f
Artikel, Bibliographie

2013

Krewald, Vera ; Neese, Frank ; Pantazis, Dimitrios A. (2013)
On the Magnetic and Spectroscopic Properties of High-Valent Mn3CaO4 Cubanes as Structural Units of Natural and Artificial Water-Oxidizing Catalysts.
In: Journal of the American Chemical Society, 135 (15)
doi: 10.1021/ja312552f
Artikel, Bibliographie

2011

Ames, William ; Pantazis, Dimitrios A. ; Krewald, Vera ; Cox, Nicholas ; Messinger, Johannes ; Lubitz, Wolfgang ; Neese, Frank (2011)
Theoretical Evaluation of Structural Models of the S2 State in the Oxygen Evolving Complex of Photosystem II: Protonation States and Magnetic Interactions.
In: Journal of the American Chemical Society, 133 (49)
doi: 10.1021/ja2041805
Artikel, Bibliographie

2010

Pantazis, Dimitrios A. ; Krewald, Vera ; Orio, Maylis ; Neese, Frank (2010)
Theoretical magnetochemistry of dinuclear manganese complexes: broken symmetry density functional theory investigation on the influence of bridging motifs on structure and magnetism.
In: Dalton Transactions, 39 (20)
doi: 10.1039/c001286f
Artikel, Bibliographie