Publications of Dimitrios A. Pantazis

Journal Article (117)

2021
Journal Article
Zahariou, G.; Ioannidis, N.; Sanakis, Y.; Pantazis, D. A. Arrested Substrate Binding Resolves Catalytic Intermediates in Higher‐Plant Water Oxidation. Angewandte Chemie International Edition 2021, 60, 3156–3162.
Journal Article
Belli, R. G.; Pantazis, D. A.; McDonald, R.; Rosenberg, L. Reversible Silylium Transfer between P‐H and Si‐H Donors. Angewandte Chemie International Edition 2021, 60, 2379–2384.
2020
Journal Article
Gómez‐Piñeiro, R. J.; Pantazis, D. A.; Orio, M. Comparison of Density Functional and Correlated Wave Function Methods for the Prediction of Cu(II) Hyperfine Coupling Constants. ChemPhysChem 2020, 21, 2667–2679.
Journal Article
Ghafarian Shirazi, R.; Pantazis, D. A.; Neese, F. Performance of Density Functional Theory and Orbital-Optimised Second-Order Perturbation Theory Methods for Geometries and Singlet–Triplet State Splittings of Aryl-Carbenes. Molecular Physics 2020, 118.
Journal Article
Sirohiwal, A.; Neese, F.; Pantazis, D. A. Protein Matrix Control of Reaction Center Excitation in Photosystem II. Journal of the American Chemical Society 2020, 142, 18174–18190.
Journal Article
Sirohiwal, A.; Berraud-Pache, R.; Neese, F.; Izsák, R.; Pantazis, D. A. Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods. The Journal of Physical Chemistry B 2020, 124, 8761–8771.
Journal Article
Pantazis, D. A. Evaluation of New Low-Valent Computational Models for the Oxygen-Evolving Complex of Photosystem II. Chemical Physics Letters 2020, 753.
Journal Article
Rolfes, J. D.; Neese, F.; Pantazis, D. A. All‐Electron Scalar Relativistic Basis Sets for the Elements Rb–Xe. Journal of Computational Chemistry 2020, 41, 1842–1849.
Journal Article
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.
Journal Article
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.
Journal Article
Derrah, E. J.; Pantazis, D. A.; McDonald, R.; Rosenberg, L. Concerted [2+2] Cycloaddition of Alkenes to a Ruthenium–Phosphorus Double Bond. Angewandte Chemie International Edition 2020, 49, 3367–3370.
Journal Article
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.
2019
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
Pantazis, D. A. Assessment of Double-Hybrid Density Functional Theory for Magnetic Exchange Coupling in Manganese Complexes. Inorganics 2019, 7.
Journal Article
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.
Journal Article
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.
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