Publications

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.

Krewald, V.; Pantazis, D. A. Applications of the Density Matrix Renormalization Group to Exchange-Coupled Transition Metal Systems. In Transition Metals in Coordination Environments. Vol. 29 of Series: Challenges and Advances in Computatonal Chemistry and Physics; Broclawik, E., Borowski, T., Radoń, M., Eds.; Broclawik, E., Borowski, T., Radoń, M., Series Eds.; Springer: Cham, 2019; Vol. 29, pp 91–120.