Krewald V - Search Results

1

Orbital Entanglement Analysis of Exchange-Coupled Systems.

Stein CJ, Pantazis DA, Krewald V. Stein CJ, et al. Among authors: krewald v. J Phys Chem Lett. 2019 Nov 7;10(21):6762-6770. doi: 10.1021/acs.jpclett.9b02417. Epub 2019 Oct 18. J Phys Chem Lett. 2019. PMID: 31613637

2

Theoretical magnetochemistry of dinuclear manganese complexes: broken symmetry density functional theory investigation on the influence of bridging motifs on structure and magnetism.

Pantazis DA, Krewald V, Orio M, Neese F. Pantazis DA, et al. Among authors: krewald v. Dalton Trans. 2010 May 28;39(20):4959-67. doi: 10.1039/c001286f. Epub 2010 Apr 23. Dalton Trans. 2010. PMID: 20419188

3

Theoretical evaluation of structural models of the S2 state in the oxygen evolving complex of Photosystem II: protonation states and magnetic interactions.

Ames W, Pantazis DA, Krewald V, Cox N, Messinger J, Lubitz W, Neese F. Ames W, et al. Among authors: krewald v. J Am Chem Soc. 2011 Dec 14;133(49):19743-57. doi: 10.1021/ja2041805. Epub 2011 Nov 17. J Am Chem Soc. 2011. PMID: 22092013

4

On the magnetic and spectroscopic properties of high-valent Mn3CaO4 cubanes as structural units of natural and artificial water-oxidizing catalysts.

Krewald V, Neese F, Pantazis DA. Krewald V, et al. J Am Chem Soc. 2013 Apr 17;135(15):5726-39. doi: 10.1021/ja312552f. Epub 2013 Apr 8. J Am Chem Soc. 2013. PMID: 23527603

5

Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S2 state: a combined EPR and DFT study.

Lohmiller T, Krewald V, Navarro MP, Retegan M, Rapatskiy L, Nowaczyk MM, Boussac A, Neese F, Lubitz W, Pantazis DA, Cox N. Lohmiller T, et al. Among authors: krewald v. Phys Chem Chem Phys. 2014 Jun 28;16(24):11877-92. doi: 10.1039/c3cp55017f. Phys Chem Chem Phys. 2014. PMID: 24525937

6

Principles of Natural Photosynthesis.

Krewald V, Retegan M, Pantazis DA. Krewald V, et al. Top Curr Chem. 2016;371:23-48. doi: 10.1007/128_2015_645. Top Curr Chem. 2016. PMID: 26099285 Review.

7

How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II.

Beckwith MA, Ames W, Vila FD, Krewald V, Pantazis DA, Mantel C, Pécaut J, Gennari M, Duboc C, Collomb MN, Yano J, Rehr JJ, Neese F, DeBeer S. Beckwith MA, et al. Among authors: krewald v. J Am Chem Soc. 2015 Oct 14;137(40):12815-34. doi: 10.1021/jacs.5b00783. Epub 2015 Sep 29. J Am Chem Soc. 2015. PMID: 26352328

8

Spin State as a Marker for the Structural Evolution of Nature's Water-Splitting Catalyst.

Krewald V, Retegan M, Neese F, Lubitz W, Pantazis DA, Cox N. Krewald V, et al. Inorg Chem. 2016 Jan 19;55(2):488-501. doi: 10.1021/acs.inorgchem.5b02578. Epub 2015 Dec 23. Inorg Chem. 2016. PMID: 26700960 Review.

9

Redox potential tuning by redox-inactive cations in nature's water oxidizing catalyst and synthetic analogues.

Krewald V, Neese F, Pantazis DA. Krewald V, et al. Phys Chem Chem Phys. 2016 Apr 28;18(16):10739-50. doi: 10.1039/c5cp07213a. Phys Chem Chem Phys. 2016. PMID: 26762578

10

Understanding and tuning the properties of redox-accumulating manganese helicates.

Krewald V, Pantazis DA. Krewald V, et al. Dalton Trans. 2016 Nov 29;45(47):18900-18908. doi: 10.1039/c6dt02800d. Dalton Trans. 2016. PMID: 27774547

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