Department of Chemistry
 vera-krewald

Prize Fellow

Wessex House 1.28

Email: v.krewald@bath.ac.uk

Tel: 6426

Personal webpage

 

Dr Vera Krewald

Profile

Vera Krewald obtained her PhD in 2014 in the group of Prof. Dr. Frank Neese and Dr. Dimitrios A. Pantazis at the Max Planck Institute for Chemical Energy Conversion in Mülheim an der Ruhr, Germany. In 2015, she was awarded the Otto Hahn Medal of the Max Planck Society for her work on water oxidation in natural photosynthesis.

Funded by a Marie-S.-Curie Individual Fellowship, she moved to the group of Prof. Dr. Leticia González at the University of Vienna in 2016 to pursue research on dinitrogen photoactivation.

Vera began independent research in the Department of Chemistry as a 50th Anniversary Prize Fellow in the Faculty of Science in January 2017.

Research interests

Using a variety of quantum chemistry methods ranging from DFT to DMRG, Vera investigates the electronic structure and functional principles of inorganic complexes with a focus on their spectroscopic, magnetic and redox properties.

She is particularly interested in transition metal catalysts that transform small and abundant molecules such as dinitrogen and water into useful chemicals.

Through electronic structure analysis and in silico catalyst design, research in her group contributes to finding efficient catalysts that will make the utilization of such omnipresent molecules economically viable.

Publications

Krewald, V. and Pantazis, D. A., 2016. Understanding and tuning the properties of redox-accumulating manganese helicates. Dalton Transactions, 45 (47), pp. 18900-18908.

Kusen, P. M., Wandrey, G., Krewald, V., Holz, M., Berstenhorst, S. M. z., Büchs, J. and Pietruszka, J., 2016. Forthcoming. Light-controlled gene expression in yeast using photocaged Cu2+. Journal of Biotechnology

Krewald, V., Neese, F. and Pantazis, D. A., 2016. Redox potential tuning by redox-inactive cations in nature's water oxidizing catalyst and synthetic analogues. Physical Chemistry Chemical Physics, 18 (16), pp. 10739-10750.

Krewald, V., Retegan, M., Neese, F., Lubitz, W., Pantazis, D. A. and Cox, N., 2016. Spin State as a Marker for the Structural Evolution of Natures Water-Splitting Catalyst. Inorganic Chemistry, 55 (2), pp. 488-501.

Retegan, M., Krewald, V., Mamedov, F., Neese, F., Lubitz, W., Cox, N. and Pantazis, D. A., 2016. A fIVe-coordinate Mn(IV) intermediate in biological water oxidation:Spectroscopic signature and a pIVot mechanism for water binding. Chemical Science, 7 (1), pp. 72-84.

Krewald, V., Neese, F. and Pantazis, D. A., 2015. Resolving the manganese oxidation states in the oxygen-evolving catalyst of natural photosynthesis. Israel Journal of Chemistry, 55 (11-12), pp. 1219-1232.

Beckwith, M. A., Ames, W., Vila, F. D., Krewald, V., Pantazis, D. A., Mantel, C., Pécaut, J., Gennari, M., Duboc, C., Collomb, M. N., Yano, J., Rehr, J. J., Neese, F. and Debeer, S., 2015. How accurately can extended X-ray absorption spectra be predicted from first principles? Implications for modeling the oxygen-evolving complex in photosystem II. Journal of the American Chemical Society, 137 (40), pp. 12815-12834.

Krewald, V., Retegan, M., Cox, N., Messinger, J., Lubitz, W., DeBeer, S., Neese, F. and Pantazis, D. A., 2015. Metal oxidation states in biological water splitting. Chemical Science, 6 (3), pp. 1676-1695.

Martin-Diaconescu, V., Gennari, M., Gerey, B., Tsui, E., Kanady, J., Tran, R., Pécaut, J., Maganas, D., Krewald, V., Gouré, E., Duboc, C., Yano, J., Agapie, T., Collomb, M. N. and Debeer, S., 2015. Ca K-edge XAS as a probe of calcium centers in complex systems. Inorganic Chemistry, 54 (4), pp. 1283-1292.

Krewald, V., Retegan, M. and Pantazis, D. A., 2015. Principles of natural photosynthesis. In: Tuyhuz, H. and Khan, C. K., eds. Solar Energy for Fuels. Switzerland: Springer International Publishing, pp. 23-48.

Lohmiller, T., Krewald, V., Navarro, M. P., Retegan, M., Rapatskiy, L., Nowaczyk, M. M., Boussac, A., Neese, F., Lubitz, W., Pantazis, D. A. and Cox, N., 2014. Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S2 state:a combined EPR and DFT study. Physical Chemistry Chemical Physics, 16 (24), pp. 11877-11892.

Lassalle-Kaiser, B., Boron, T. T., Krewald, V., Kern, J., Beckwith, M. A., Delgado-Jaime, M. U., Schroeder, H., Alonso-Mori, R., Nordlund, D., Weng, T. C., Sokaras, D., Neese, F., Bergmann, U., Yachandra, V. K., Debeer, S., Pecoraro, V. L. and Yano, J., 2013. Experimental and computational X-ray emission spectroscopy as a direct probe of protonation states in oxo-bridged MnIV dimers relevant to redox-active metalloproteins. Inorganic Chemistry, 52 (22), pp. 12915-12922.

Krewald, V., Lassalle-Kaiser, B., Boron, T. T., Pollock, C. J., Kern, J., Beckwith, M. A., Yachandra, V. K., Pecoraro, V. L., Yano, J., Neese, F. and Debeer, S., 2013. The protonation states of oxo-bridged MnIV dimers resolved by experimental and computational Mn K pre-edge X-ray absorption spectroscopy. Inorganic Chemistry, 52 (22), pp. 12904-12914.

Krewald, V., Neese, F. and Pantazis, D. A., 2013. On the magnetic and spectroscopic properties of high-valent Mn3CaO4 cubanes as structural units of natural and artificial water-oxidizing catalysts. Journal of the American Chemical Society, 135 (15), pp. 5726-5739.

Milischuk, A. A., Krewald, V. and Ladanyi, B. M., 2012. Water dynamics in silica nanopores:the self-intermediate scattering functions. Journal of Chemical Physics, 136 (22), 224704.

Ames, W., Pantazis, D. A., Krewald, V., Cox, N., Messinger, J., Lubitz, W. and Neese, F., 2011. Theoretical evaluation of structural models of the S2 state in the oxygen evolving complex of photosystem II:protonation states and magnetic interactions. Journal of the American Chemical Society, 133 (49), pp. 19743-19757.

Pantazis, D. A., Krewald, V., Orio, M. and Neese, F., 2010. Theoretical magnetochemistry of dinuclear manganese complexes:broken symmetry density functional theory investigation on the influence of bridging motifs on structure and magnetism. Dalton Transactions, 39 (20), pp. 4959-4967.

This list was generated on Mon Oct 23 18:12:59 2017 IST.

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