Publications of Dimitrios A. Pantazis

Journal Article (115)

2019
Journal Article
Pantazis, D. A. Meeting the Challenge of Magnetic Coupling in a Triply-Bridged Chromium Dimer: Complementary Broken-Symmetry Density Functional Theory and Multireference Density Matrix Renormalization Group Perspectives. Journal of Chemical Theory and Computation 2019, 15, 938–948.
2018
Journal Article
Schulz, C. E.; Dutta, A. K.; Izsák, R.; Pantazis, D. A. Systematic High-Accuracy Prediction of Electron Affinities for Biological Quinones. Journal of Computational Chemistry 2018, 39, 2439–2451.
Journal Article
Pantazis, D. A. Missing Pieces in the Puzzle of Biological Water Oxidation. ACS Catalysis 2018, 8, 9477–9507.
Journal Article
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.
2017
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
2016
Journal Article
Krewald, V.; Pantazis, D. A. Understanding and Tuning the Properties of Redox-Accumulating Manganese Helicates. Dalton Transactions 2016, 45, 18900–18908.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
2015
Journal Article
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.
Journal Article
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.
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