Publikationen von Dimitrios A. Pantazis

Roemelt, M.; Pantazis, D. A. Multireference Approaches to Spin‐State Energetics of Transition Metal Complexes Utilizing the Density Matrix Renormalization Group. Advanced Theory and Simulations 2019, 2, 1800201.

Pantazis, D. A. The S₃ State of the Oxygen-Evolving Complex: Overview of Spectroscopy and XFEL Crystallography with a Critical Evaluation of Early-Onset Models for O–O Bond Formation. Inorganics 2019, 7, 55.

Chrysina, M.; De Mendonça Silva, J. C.; Zahariou, G.; Pantazis, D. A.; Ionnidis, N. Proton Translocation via Tautomerization of Asn298 During the S₂–S₃ State Transition in the Oxygen-Evolving Complex of Photosystem II. The Journal of Physical Chemistry B 2019, 123, 3068–3078.

Sirohiwal, A.; Neese, F.; Pantazis, D. A. Microsolvation of the Redox-Active Tyrosine-D in Photosystem II: Correlation of Energetics with EPR Spectroscopy and Oxidation-Induced Proton Transfer. Journal of the American Chemical Society 2019, 141, 3217–3231.

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.

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.

Pantazis, D. A. Missing Pieces in the Puzzle of Biological Water Oxidation. ACS Catalysis 2018, 8, 9477–9507.

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.