Publikationen von Dimitrios A. Pantazis

Orio, M.; Pantazis, D. A. Successes, challenges, and opportunities for quantum chemistry in understanding metalloenzymes for solar fuels research. Chemical Communications 2021, 57, 3952–3974.

Sirohiwal, A.; Neese, F.; Pantazis, D. A. Chlorophyll excitation energies and structural stability of the CP47 antenna of photosystem II: a case study in the first-principles simulation of light-harvesting complexes. Chemical Science 2021, 12, 4463–4476.

Sirohiwal, A.; Neese, F.; Pantazis, D. A. How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction Center. Journal of Chemical Theory and Computation 2021, 17, 1858–1873.

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.

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.

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.

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, e1764644.

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.

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.

Pantazis, D. A. Evaluation of new low-valent computational models for the oxygen-evolving complex of photosystem II. Chemical Physics Letters 2020, 753, 137629.

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.

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.