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Number of items: 27.

2019

Stein, Christopher J. and Pantazis, Dimitrios A. and Krewald, Vera (2019):
Orbital Entanglement Analysis of Exchange-Coupled Systems.
In: The Journal of Physical Chemistry Letters, ACS Publications, pp. 6762-6770, 10, ISSN 1948-7185,
DOI: 10.1021/acs.jpclett.9b02417,
[Online-Edition: https://pubs.acs.org/doi/10.1021/acs.jpclett.9b02417],
[Article]

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 (2019):
Steric Switching From Photochemical to Thermal N2 Splitting: A Computational Analysis of the Isomerization Reaction {(Cp*)(Am)Mo}2(μ-η1:η1-N2) → {(Cp*)(Am)Mo}2(μ-N)2.
In: Frontiers in Chemistry, Frontiers Research Foundation, p. 352, 7, ISSN 2296-2646,
DOI: 10.3389/fchem.2019.00352,
[Online-Edition: https://doi.org/10.3389/fchem.2019.00352],
[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]

2018

Krewald, Vera (2018):
Dinitrogen photoactivation: status quo and future perspectives.
In: Dalton Transactions, pp. 10320-10329, 47, (31), ISSN 1477-9226,
DOI: 10.1039/c8dt00418h,
[Online-Edition: https://doi.org/10.1039/c8dt00418h],
[Article]

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]

Schendzielorz, Florian and Finger, Markus and Abbenseth, Josh and Würtele, Christian and Krewald, Vera and Schneider, Sven (2018):
Metal-Ligand Cooperative Synthesis of Benzonitrile by Electrochemical Reduction and Photolytic Splitting of Dinitrogen.
In: Angewandte Chemie International Edition, pp. 830-834, 58, (3), ISSN 14337851,
DOI: 10.1002/anie.201812125,
[Online-Edition: https://doi.org/10.1002/anie.201812125],
[Article]

Blackaby, William J. M. and Sabater, Sara and Poulten, Rebecca C. and Page, Michael J. and Folli, Andrea and Krewald, Vera and Mahon, Mary F. and Murphy, Damien M. and Richards, Emma and Whittlesey, Michael K. (2018):
Mono- and dinuclear Ni(I) products formed upon bromide abstraction from the Ni(i) ring-expanded NHC complex [Ni(6-Mes)(PPh3)Br].
In: Dalton Transactions, pp. 769-782, 47, (3), ISSN 1477-9226,
DOI: 10.1039/c7dt04187j,
[Online-Edition: https://doi.org/10.1039/c7dt04187j],
[Article]

Krewald, Vera and González, Leticia (2018):
A Valence-Delocalised Osmium Dimer capable of Dinitrogen Photocleavage: Ab Initio Insights into Its Electronic Structure.
In: Chemistry - A European Journal, pp. 5112-5123, 24, (20), ISSN 09476539,
DOI: 10.1002/chem.201704651,
[Online-Edition: https://doi.org/10.1002/chem.201704651],
[Article]

2017

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]

Kusen, Peter M. and Wandrey, Georg and Krewald, Vera and Holz, Martina and Berstenhorst, Sonja Meyer zu and Büchs, Jochen and Pietruszka, Jörg (2017):
Light-controlled gene expression in yeast using photocaged Cu(2+).
In: Journal of Biotechnology, pp. 117-125, 258, ISSN 01681656,
DOI: 10.1016/j.jbiotec.2017.04.032,
[Online-Edition: https://doi.org/10.1016/j.jbiotec.2017.04.032],
[Article]

2016

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]

2015

Martin-Diaconescu, Vlad and Gennari, Marcello and Gerey, Bertrand and Tsui, Emily and Kanady, Jacob and Tran, Rosalie and Pécaut, Jacques and Maganas, Dimitrios and Krewald, Vera and Gouré, Eric and Duboc, Carole and Yano, Junko and Agapie, Theodor and Collomb, Marie-Noelle and DeBeer, Serena (2015):
Ca K-Edge XAS as a Probe of Calcium Centers in Complex Systems.
In: Inorganic Chemistry, pp. 1283-1292, 54, (4), ISSN 0020-1669,
DOI: 10.1021/ic501991e,
[Online-Edition: https://doi.org/10.1021/ic501991e],
[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]

2014

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]

2013

Lassalle-Kaiser, Benedikt and Boron, Thaddeus T. and Krewald, Vera and Kern, Jan and Beckwith, Martha A. and Delgado-Jaime, Mario U. and Schroeder, Henning and Alonso-Mori, Roberto and Nordlund, Dennis and Weng, Tsu-Chien and Sokaras, Dimosthenis and Neese, Frank and Bergmann, Uwe and Yachandra, Vittal K. and DeBeer, Serena and Pecoraro, Vincent L. and Yano, Junko (2013):
Experimental and Computational X-ray Emission Spectroscopy as a Direct Probe of Protonation States in Oxo-Bridged Mn(IV) Dimers Relevant to Redox-Active Metalloproteins.
In: Inorganic Chemistry, pp. 12915-12922, 52, (22), ISSN 0020-1669,
DOI: 10.1021/ic400821g,
[Online-Edition: https://doi.org/10.1021/ic400821g],
[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]

Krewald, Vera and Lassalle-Kaiser, Benedikt and Boron, Thaddeus T. and Pollock, Christopher J. and Kern, Jan and Beckwith, Martha A. and Yachandra, Vittal K. and Pecoraro, Vincent L. and Yano, Junko and Neese, Frank and DeBeer, Serena (2013):
The Protonation States of Oxo-Bridged Mn(IV) Dimers Resolved by Experimental and Computational Mn K Pre-Edge X-ray Absorption Spectroscopy.
In: Inorganic Chemistry, pp. 12904-12914, 52, (22), ISSN 0020-1669,
DOI: 10.1021/ic4008203,
[Online-Edition: https://doi.org/10.1021/ic4008203],
[Article]

2012

Milischuk, Anatoli A. and Krewald, Vera and Ladanyi, Branka M. (2012):
Water dynamics in silica nanopores: The self-intermediate scattering functions.
In: The Journal of Chemical Physics, p. 224704, 136, (22), ISSN 0021-9606,
DOI: 10.1063/1.4724101,
[Online-Edition: https://doi.org/10.1063/1.4724101],
[Article]

2011

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]

2010

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 Nov 19 01:38:47 2019 CET.