TU Darmstadt / ULB / TUbiblio

Browse by Person

Up a level
Export as [feed] Atom [feed] RSS 1.0 [feed] RSS 2.0
Group by: No Grouping | Item Type | Date | Language
Number of items: 35.

Brinkmeier, Alexander ; Schulz, Roland A. ; Buchhorn, Moritz ; Spyra, Can-Jerome ; Dechert, Sebastian ; Demeshko, Serhiy ; Krewald, Vera ; Meyer, Franc (2021):
Structurally Characterized μ-1,2-Peroxo/Superoxo Dicopper(II) Pair.
In: Journal of the American Chemical Society, 143 (27), pp. 10361-10366. ISSN 0002-7863,
DOI: 10.1021/jacs.1c04316,
[Article]

Ni, Lingmei ; Gallenkamp, Charlotte ; Paul, Stephen ; Kübler, Markus ; Theis, Pascal ; Chabbra, Sonia ; Hofmann, Kathrin ; Bill, Eckhard ; Schnegg, Alexander ; Albert, Barbara ; Krewald, Vera ; Kramm, Ulrike I. (2021):
Active Site Identification in FeNC Catalysts and Their Assignment to the Oxygen Reduction Reaction Pathway by In Situ 57Fe Mössbauer Spectroscopy.
In: Advanced Energy and Sustainability Research, p. 2000064. e-ISSN 2699-9412,
DOI: 10.1002/aesr.202000064,
[Article]

Elvers, Benedict J. ; Sawall, Mathias ; Oberem, Elisabeth ; Heckenberger, Kilian ; Ludwig, Ralf ; Neymeyr, Klaus ; Schulzke, Carola ; Krewald, Vera ; Fischer, Christian (2021):
Towards operando IR- and UV-vis-spectro-electrochemistry: a comprehensive matrix factorisation study on sensitive and transient molybdenum and tungsten mono-dithiolene complexes.
In: Chemistry – Methods, 1 (1), pp. 22-35. Wiley-VCH, e-ISSN 2628-9725,
DOI: 10.1002/cmtd.202000040,
[Article]

Schluschaß, Bastian ; Borter, Jan-Hendrik ; Rupp, Severine ; Demeshko, Serhiy ; Herwig, Christian ; Limberg, Christian ; Maciulis, Nicholas A. ; Schneider, Jessica ; Würtele, Christian ; Krewald, Vera ; Schwarzer, Dirk ; Schneider, Sven (2021):
Cyanate Formation via Photolytic Splitting of Dinitrogen.
In: JACS Au - an open access journal of the American Chemical Society, 1 (6), pp. 879-894. ISSN 2691-3704,
DOI: 10.1021/jacsau.1c00117,
[Article]

Gallenkamp, Charlotte ; Kramm, Ulrike I. ; Krewald, Vera (2021):
Spectroscopic discernibility of dopants and axial ligands in pyridinic FeN4 environments relevant to single-atom catalysts.
In: Chemical Communications, 57, pp. 859-862. Royal Society of Chemistry (RSC), ISSN 1359-7345,
DOI: 10.1039/D0CC06237E,
[Article]

Provis-Evans, Cei ; Lau, Samantha ; Krewald, Vera ; Webster, Ruth (2020):
Regioselective Alkyne Cyclotrimerization with an In Situ-Generated [Fe(II)H(salen)]·Bpin Catalyst.
In: ACS Catalysis, 2020, American Chemical Society, e-ISSN 2155-5435,
DOI: 10.1021/acscatal.0c03068,
[Article]

Gallenkamp, Charlotte ; Kramm, Ulrike I. ; Proppe, Jonny ; Krewald, Vera (2020):
Calibration of Computational Mössbauer Spectroscopy to Unravel Active Sites in FeNC-Catalysts for the Oxygen Reduction Reaction.
In: International Journal of Quantum Chemistry, ISSN 00207608,
DOI: 10.1002/qua.26394,
[Article]

Rupp, Severine ; Plasser, Felix ; Krewald, Vera (2020):
Multi-tier electronic structure analysis of Sita's Mo and W complexes capable of thermal or photochemical N2 splitting.
In: European Journal of Inorganic Chemistry, 2020, pp. 1-24. Wiley, ISSN 14341948,
DOI: 10.1002/ejic.201901304,
[Article]

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

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, p. 110797. Elsevier, ISSN 01620134,
DOI: 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, 7, p. 352. Frontiers Research Foundation, ISSN 2296-2646,
DOI: 10.3389/fchem.2019.00352,
[Article]

Krewald, Vera ; Pantazis, Dimitrios A.
Broclawik, Ewa ; Borowski, Tomasz ; Radoń, Mariusz (eds.) (2019):
Applications of the Density Matrix Renormalization Group to Exchange-Coupled Transition Metal Systems.
In: Challenges and Advances in Computational Chemistry and Physics, 29, In: Transition Metals in Coordination Environments: Computational Chemistry and Catalysis Viewpoints, pp. 91-120, Cham, Springer International Publishing, ISBN 978-3-030-11713-9,
DOI: 10.1007/978-3-030-11714-6_4,
[Book Section]

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

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), pp. 166-179. ISSN 1549-9618,
DOI: 10.1021/acs.jctc.7b01035,
[Article]

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

Blackaby, William J. M. ; Sabater, Sara ; Poulten, Rebecca C. ; Page, Michael J. ; Folli, Andrea ; Krewald, Vera ; Mahon, Mary F. ; Murphy, Damien M. ; Richards, Emma ; 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, 47 (3), pp. 769-782. ISSN 1477-9226,
DOI: 10.1039/c7dt04187j,
[Article]

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

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), pp. 14412-14424. ISSN 0002-7863,
DOI: 10.1021/jacs.7b05263,
[Article]

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

Krewald, Vera ; Retegan, Marius ; Pantazis, Dimitrios A. (2016):
Principles of Natural Photosynthesis.
In: Topics in current chemistry, 371, In: Solar Energy for Fuels, pp. 23-48, Springer, ISBN 978-3-319-23098-6,
DOI: 10.1007/128_2015_645,
[Book Section]

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), pp. 10739-10750. ISSN 1463-9076,
DOI: 10.1039/C5CP07213A,
[Article]

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), pp. 488-501. ISSN 0020-1669,
DOI: 10.1021/acs.inorgchem.5b02578,
[Article]

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

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), pp. 72-84. ISSN 2041-6520,
DOI: 10.1039/C5SC03124A,
[Article]

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

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), pp. 12815-12834. ISSN 0002-7863,
DOI: 10.1021/jacs.5b00783,
[Article]

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), pp. 1676-1695. ISSN 2041-6520,
DOI: 10.1039/C4SC03720K,
[Article]

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), pp. 1219-1232. ISSN 00212148,
DOI: 10.1002/ijch.201500051,
[Article]

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), p. 11877. ISSN 1463-9076,
DOI: 10.1039/c3cp55017f,
[Article]

Lassalle-Kaiser, Benedikt ; Boron, Thaddeus T. ; Krewald, Vera ; Kern, Jan ; Beckwith, Martha A. ; Delgado-Jaime, Mario U. ; Schroeder, Henning ; Alonso-Mori, Roberto ; Nordlund, Dennis ; Weng, Tsu-Chien ; Sokaras, Dimosthenis ; Neese, Frank ; Bergmann, Uwe ; Yachandra, Vittal K. ; DeBeer, Serena ; Pecoraro, Vincent L. ; 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, 52 (22), pp. 12915-12922. ISSN 0020-1669,
DOI: 10.1021/ic400821g,
[Article]

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), pp. 5726-5739. ISSN 0002-7863,
DOI: 10.1021/ja312552f,
[Article]

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 (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, 52 (22), pp. 12904-12914. ISSN 0020-1669,
DOI: 10.1021/ic4008203,
[Article]

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

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), pp. 19743-19757. ISSN 0002-7863,
DOI: 10.1021/ja2041805,
[Article]

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), p. 4959. ISSN 1477-9226,
DOI: 10.1039/c001286f,
[Article]

This list was generated on Sat Oct 16 01:31:32 2021 CEST.