Publikationen von Dimitrios A. Pantazis

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 15 (2), S. 938 - 948 (2019)

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 39 (29), S. 2439 - 2451 (2018)

Pantazis, D. A.: Missing Pieces in the Puzzle of Biological Water Oxidation. ACS Catalysis 8 (10), S. 9477 - 9507 (2018)

Ghafarian Shirazi, R.; Neese, F.; Pantazis, D. A.: Accurate Spin-State Energetics for Aryl Carbenes. Journal of Chemical Theory and Computation 14 (9), S. 4733 - 4746 (2018)

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 139 (41), S. 14412 - 14424 (2017)

Retegan, M.; Pantazis, D. A.: Differences in the Active Site of Water Oxidation among Photosynthetic Organisms. Journal of the American Chemical Society 139 (41), S. 14340 - 14343 (2017)

Paul, S.; Neese, F.; Pantazis, D. A.: Structural models of the biological oxygen-evolving complex: achievements, insights, and challenges for biomimicry. Green Chemistry 19 (10), S. 2309 - 2325 (2017)

Paul, S.; Cox, N.; Pantazis, D. A.: What Can We Learn from a Biomimetic Model of Nature’s Oxygen-Evolving Complex? Inorganic Chemistry 56 (7), S. 3875 - 3888 (2017)

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

Burton, K. M. E.; Pantazis, D. A.; Belli, R. G.; McDonald, R.; Rosenberg, L.: Alkene Insertions into a Ru–PR₂ Bond. Organometallics 35 (23), S. 3970 - 3980 (2016)

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 344, S. 768 - 777 (2016)

Retegan, M.; Pantazis, D. A.: Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implications. Chemical Science 7 (10), S. 6463 - 6476 (2016)

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 12 (5), S. 2272 - 2284 (2016)

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 18 (16), S. 10739 - 10750 (2016)

Pérez-Navarro, M.; Neese, F.; Lubitz, W.; Pantazis, D. A.; Cox, N.: Recent developments in biological water oxidation. Current Opinion in Chemical Biology 31 (4), S. 113 - 119 (2016)

Aravena, D.; Neese, F.; Pantazis, D. A.: Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides. Journal of Chemical Theory and Computation 12 (3), S. 1148 - 1156 (2016)

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 55 (2), S. 488 - 501 (2016)

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 7 (1), S. 72 - 84 (2016)

Krewald, V.; Neese, F.; Pantazis, D. A.: Resolving the Manganese Oxidation States in the Oxygen‐evolving Catalyst of Natural Photosynthesis. Israel Journal of Chemistry 55 (11-12), S. 1219 - 1232 (2015)

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. et al.; 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 119 (43), S. 13904 - 13921 (2015)