Publikationen

Zeitschriftenartikel (11)

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

Buchkapitel (1)

2019
Buchkapitel
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., Hrsg.; Broclawik, E., Borowski, T., Radoń, M., Hrsg.; Springer: Cham, 2019; Bd. 29, S 91–120.
Zur Redakteursansicht