Publications of Dimitrios A. Pantazis

Cox, N.; Pantazis, D. A.; Lubitz, W. Current Understanding of the Mechanism of Water Oxidation in Photosystem II and Its Relation to XFEL Data. Annual Review of Biochemistry 2020, 89, 795–820.

Neale, S. E.; Pantazis, D. A.; Macgregor, S. A. Accurate Computed Spin-State Energetics for Co(III) Complexes: Implications for Modelling Homogeneous Catalysis. Dalton Transactions 2020, 49, 6478–6487.

Stamos, N.-A.; Ferentinos, E.; Chrysina, M.; Raptopoulou, C. P.; Psycharis, V.; Sanakis, Y.; Pantazis, D. A.; Kyritsis, P.; Mitrikas, G. Unusual ³¹P Hyperfine Strain Effects in a Conformationally Flexible Cu(II) Complex Revealed by Two-Dimensional Pulse EPR Spectroscopy. Inorganic Chemistry 2020, 59, 3666–3676.

Pantazis, D. A. First-Principles Calculation of Transition Metal Hyperfine Coupling Constants with the Strongly Constrained and Appropriately Normed (SCAN) Density Functional and its Hybrid Variants. Magnetochemistry 2019, 5, 69.

Mathe, Z.; Pantazis, D. A.; Lee, H. B.; Gnewkow, R.; Van Kuiken, B. E.; Agapie, T.; DeBeer, S. Calcium Valence-to-Core X-Ray Emission Spectroscopy: A Sensitive Probe of Oxo Protonation in Structural Models of the Oxygen-Evolving Complex. Inorganic Chemistry 2019, 58, 16292–16301.

Stein, C. J.; Pantazis, D. A.; Krewald, V. Orbital Entanglement Analysis of Exchange-Coupled Systems. The Journal of Physical Chemistry Letters 2019, 10, 6762–6770.

Krewald, V.; Neese, F.; Pantazis, D. A. Implications of Structural Heterogeneity for the Electronic Structure of the Final Oxygen-Evolving Intermediate in Photosystem II. Journal of Inorganic Biochemistry 2019, 199, 110797.

Ghafarian Shirazi, R.; Neese, F.; Pantazis, D. A.; Bistoni, G. Physical Nature of Differential Spin-State Stabilization of Carbenes by Hydrogen and Halogen Bonding: A Domain-Based Pair Natural Orbital Coupled Cluster Study. The Journal of Physical Chemistry A 2019, 123, 5081–5090.

Pantazis, D. A. Assessment of Double-Hybrid Density Functional Theory for Magnetic Exchange Coupling in Manganese Complexes. Inorganics 2019, 7, 57.

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.