Publications of Dimitrios A. Pantazis

Ghafarian Shirazi, R.; Neese, F.; Pantazis, D. A. Accurate Spin-State Energetics for Aryl Carbenes. Journal of Chemical Theory and Computation 2018, 14, 4733–4746.

Lohmiller, T.; Krewald, V.; Sedoud, A.; Rutherford, A. W.; Neese, F.; Lubitz, W.; Pantazis, D. A.; Cox, N. The First State in the Catalytic Cycle of the Water-Oxidizing Enzyme: Identification of a Water-Derived μ-Hydroxo Bridge. Journal of the American Chemical Society 2017, 139, 14412–14424.

Retegan, M.; Pantazis, D. A. Differences in the Active Site of Water Oxidation Among Photosynthetic Organisms. Journal of the American Chemical Society 2017, 139, 14340–14343.

Paul, S.; Neese, F.; Pantazis, D. A. Structural Models of the Biological Oxygen-Evolving Complex: Achievements, Insights, and Challenges for Biomimicry. Green Chemistry 2017, 19, 2309–2325.

Paul, S.; Cox, N.; Pantazis, D. A. What Can We Learn from a Biomimetic Model of Nature’s Oxygen-Evolving Complex? Inorganic Chemistry 2017, 56, 3875–3888.

Krewald, V.; Pantazis, D. A. Understanding and Tuning the Properties of Redox-Accumulating Manganese Helicates. Dalton Transactions 2016, 45, 18900–18908.

Burton, K. M. E.; Pantazis, D. A.; Belli, R. G.; McDonald, R.; Rosenberg, L. Alkene Insertions into a Ru–PR₂ Bond. Organometallics 2016, 35, 3970–3980.

Christoforidis, K. C.; Pantazis, D. A.; Bonilla, L. L.; Bletsa, E.; Louloudi, M.; Deligiannakis, Y. Axial Ligand Effect on the Catalytic Activity of Biomimetic Fe-Porphyrin Catalyst: An Experimental and DFT Study. Journal of Catalysis 2016, 344, 768–777.

Retegan, M.; Pantazis, D. A. Interaction of Methanol with the Oxygen-Evolving Complex: Atomistic Models, Channel Identification, Species Dependence, and Mechanistic Implications. Chemical Science 2016, 7, 6463–6476.

Isegawa, M.; Neese, F.; Pantazis, D. A. Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated Ab Initio Theory and Pair Natural Orbital Approaches. Journal of Chemical Theory and Computation 2016, 12, 2272–2284.

Krewald, V.; Neese, F.; Pantazis, D. A. Redox Potential Tuning by Redox-Inactive Cations in Nature's Water Oxidizing Catalyst and Synthetic Analogues. Physical Chemistry Chemical Physics 2016, 18, 10739–10750.

Pérez-Navarro, M.; Neese, F.; Lubitz, W.; Pantazis, D. A.; Cox, N. Recent Developments in Biological Water Oxidation. Current Opinion in Chemical Biology 2016, 31, 113–119.

Aravena, D.; Neese, F.; Pantazis, D. A. Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides. Journal of Chemical Theory and Computation 2016, 12, 1148–1156.

Krewald, V.; Retegan, M.; Neese, F.; Lubitz, W.; Pantazis, D. A.; Cox, N. Spin State as a Marker for the Structural Evolution of Nature’s Water-Splitting Catalyst. Inorganic Chemistry 2016, 55, 488–501.

Retegan, M.; Krewald, V.; Mamedov, F.; Neese, F.; Lubitz, W.; Cox, N.; Pantazis, D. A. A Five-Coordinate Mn(IV) Intermediate in Biological Water Oxidation: Spectroscopic Signature and a Pivot Mechanism for Water Binding. Chemical Science 2016, 7, 72–84.

Krewald, V.; Neese, F.; Pantazis, D. A. Resolving the Manganese Oxidation States in the Oxygen‐Evolving Catalyst of Natural Photosynthesis. Israel Journal of Chemistry 2015, 55, 1219–1232.

Rapatskiy, L.; Ames, W. M.; Pérez-Navarro, M.; Savitsky, A.; Griese, J. J.; Weyhermüller, T.; Shafaat, H. S.; Högbom, M.; Neese, F.; Pantazis, D. A.; Cox, N. Characterization of Oxygen Bridged Manganese Model Complexes Using Multifrequency ¹⁷O-Hyperfine EPR Spectroscopies and Density Functional Theory. The Journal of Physical Chemistry B 2015, 119, 13904–13921.

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.; DeBeer, S. 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 2015, 137, 12815–12834.

Gerey, B.; Gennari, M.; Gouré, E.; Pécaut, J.; Blackman, A.; Pantazis, D. A.; Neese, F.; Molton, F.; Fortage, J.; Duboc, C.; Collomb, M.-N. Calcium and Heterometallic Manganese–Calcium Complexes Supported by Tripodal Pyridine-Carboxylate Ligands: Structural, EPR and Theoretical Investigations. Dalton Transactions 2015, 44, 12757–12770.

Gennari, M.; Brazzolotto, D.; Pécaut, J.; Cherrier, M. V.; Pollock, C. J.; DeBeer, S.; Retegan, M.; Pantazis, D. A.; Neese, F.; Rouzières, M.; Clérac, R.; Duboc, C. Dioxygen Activation and Catalytic Reduction to Hydrogen Peroxide by a Thiolate-Bridged Dimanganese(II) Complex with a Pendant Thiol. Journal of the American Chemical Society 2015, 137, 8644–8653.