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Number of items: 16.

Krewald, Vera and Neese, Frank and 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, Elsevier, p. 110797, ISSN 01620134,
DOI: 10.1016/j.jinorgbio.2019.110797,
[Online-Edition: https://doi.org/10.1016/j.jinorgbio.2019.110797],
[Article]

Krewald, Vera and Pantazis, Dimitrios A.
Broclawik, Ewa and Borowski, Tomasz and Radoń, Mariusz (eds.) (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, Cham, Springer International Publishing, pp. 91-120, DOI: 10.1007/978-3-030-11714-6_4,
[Online-Edition: https://doi.org/10.1007/978-3-030-11714-6_4],
[Book Section]

Roemelt, Michael and Krewald, Vera and 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, pp. 166-179, 14, (1), ISSN 1549-9618,
DOI: 10.1021/acs.jctc.7b01035,
[Online-Edition: https://doi.org/10.1021/acs.jctc.7b01035],
[Article]

Lohmiller, Thomas and Krewald, Vera and Sedoud, Arezki and Rutherford, A. William and Neese, Frank and Lubitz, Wolfgang and Pantazis, Dimitrios A. and 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, pp. 14412-14424, 139, (41), ISSN 0002-7863,
DOI: 10.1021/jacs.7b05263,
[Online-Edition: https://doi.org/10.1021/jacs.7b05263],
[Article]

Krewald, Vera and Retegan, Marius and Pantazis, Dimitrios A. (2016):
Principles of Natural Photosynthesis.
In: Solar Energy for Fuels, Springer, pp. 23-48, DOI: 10.1007/128_2015_645,
[Online-Edition: https://doi.org/10.1007/128_2015_645],
[Book Section]

Krewald, Vera and Neese, Frank and 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, pp. 10739-10750, 18, (16), ISSN 1463-9076,
DOI: 10.1039/C5CP07213A,
[Online-Edition: https://doi.org/10.1039/C5CP07213A],
[Article]

Krewald, Vera and Retegan, Marius and Neese, Frank and Lubitz, Wolfgang and Pantazis, Dimitrios A. and Cox, Nicholas (2016):
Spin State as a Marker for the Structural Evolution of Nature’s Water-Splitting Catalyst.
In: Inorganic Chemistry, pp. 488-501, 55, (2), ISSN 0020-1669,
DOI: 10.1021/acs.inorgchem.5b02578,
[Online-Edition: https://doi.org/10.1021/acs.inorgchem.5b02578],
[Article]

Krewald, Vera and Pantazis, Dimitrios A. (2016):
Understanding and tuning the properties of redox-accumulating manganese helicates.
In: Dalton Transactions, pp. 18900-18908, 45, (47), ISSN 1477-9226,
DOI: 10.1039/C6DT02800D,
[Online-Edition: https://doi.org/10.1039/C6DT02800D],
[Article]

Retegan, Marius and Krewald, Vera and Mamedov, Fikret and Neese, Frank and Lubitz, Wolfgang and Cox, Nicholas and 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, pp. 72-84, 7, (1), ISSN 2041-6520,
DOI: 10.1039/C5SC03124A,
[Online-Edition: https://doi.org/10.1039/C5SC03124A],
[Article]

Beckwith, Martha A. and Ames, William and Vila, Fernando D. and Krewald, Vera and Pantazis, Dimitrios A. and Mantel, Claire and Pécaut, Jacques and Gennari, Marcello and Duboc, Carole and Collomb, Marie-Noëlle and Yano, Junko and Rehr, John J. and Neese, Frank and 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, pp. 12815-12834, 137, (40), ISSN 0002-7863,
DOI: 10.1021/jacs.5b00783,
[Online-Edition: https://doi.org/10.1021/jacs.5b00783],
[Article]

Krewald, Vera and Retegan, Marius and Cox, Nicholas and Messinger, Johannes and Lubitz, Wolfgang and DeBeer, Serena and Neese, Frank and Pantazis, Dimitrios A. (2015):
Metal oxidation states in biological water splitting.
In: Chemical Science, pp. 1676-1695, 6, (3), ISSN 2041-6520,
DOI: 10.1039/C4SC03720K,
[Online-Edition: https://doi.org/10.1039/C4SC03720K],
[Article]

Krewald, Vera and Neese, Frank and Pantazis, Dimitrios A. (2015):
Resolving the Manganese Oxidation States in the Oxygen-evolving Catalyst of Natural Photosynthesis.
In: Israel Journal of Chemistry, pp. 1219-1232, 55, (11-12), ISSN 00212148,
DOI: 10.1002/ijch.201500051,
[Online-Edition: https://doi.org/10.1002/ijch.201500051],
[Article]

Lohmiller, Thomas and Krewald, Vera and Navarro, Montserrat Pérez and Retegan, Marius and Rapatskiy, Leonid and Nowaczyk, Marc M. and Boussac, Alain and Neese, Frank and Lubitz, Wolfgang and Pantazis, Dimitrios A. and 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, p. 11877, 16, (24), ISSN 1463-9076,
DOI: 10.1039/c3cp55017f,
[Online-Edition: https://doi.org/10.1039/c3cp55017f],
[Article]

Krewald, Vera and Neese, Frank and 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, pp. 5726-5739, 135, (15), ISSN 0002-7863,
DOI: 10.1021/ja312552f,
[Online-Edition: https://doi.org/10.1021/ja312552f],
[Article]

Ames, William and Pantazis, Dimitrios A. and Krewald, Vera and Cox, Nicholas and Messinger, Johannes and Lubitz, Wolfgang and 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, pp. 19743-19757, 133, (49), ISSN 0002-7863,
DOI: 10.1021/ja2041805,
[Online-Edition: https://doi.org/10.1021/ja2041805],
[Article]

Pantazis, Dimitrios A. and Krewald, Vera and Orio, Maylis and 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, p. 4959, 39, (20), ISSN 1477-9226,
DOI: 10.1039/c001286f,
[Online-Edition: https://doi.org/10.1039/c001286f],
[Article]

This list was generated on Tue Oct 15 02:19:13 2019 CEST.