Publikationen von Dimitrios A. Pantazis

Zeitschriftenartikel (118)

2021
Zeitschriftenartikel
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 17 (3), S. 1858 - 1873 (2021)
Zeitschriftenartikel
Zahariou, G.; Ioannidis, N.; Sanakis, Y.; Pantazis, D. A.: Arrested Substrate Binding Resolves Catalytic Intermediates in Higher‐Plant Water Oxidation. Angewandte Chemie International Edition 60 (6), S. 3156 - 3162 (2021)
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Belli, R. G.; Pantazis, D. A.; McDonald, R.; Rosenberg, L.: Reversible Silylium Transfer between P‐H and Si‐H Donors. Angewandte Chemie International Edition 60 (5), S. 2379 - 2384 (2021)
2020
Zeitschriftenartikel
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 21 (24), S. 2667 - 2679 (2020)
Zeitschriftenartikel
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 118 (21-22), e1764644 (2020)
Zeitschriftenartikel
Sirohiwal, A.; Neese, F.; Pantazis, D. A.: Protein Matrix Control of Reaction Center Excitation in Photosystem II. Journal of the American Chemical Society 142 (42), S. 18174 - 18190 (2020)
Zeitschriftenartikel
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 124 (40), S. 8761 - 8771 (2020)
Zeitschriftenartikel
Pantazis, D. A.: Evaluation of new low-valent computational models for the oxygen-evolving complex of photosystem II. Chemical Physics Letters 753 (8), 137629 (2020)
Zeitschriftenartikel
Rolfes, J. D.; Neese, F.; Pantazis, D. A.: All‐electron scalar relativistic basis sets for the elements Rb–Xe. Journal of Computational Chemistry 41 (20), S. 1842 - 1849 (2020)
Zeitschriftenartikel
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 89, S. 795 - 820 (2020)
Zeitschriftenartikel
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 49 (19), S. 6478 - 6487 (2020)
Zeitschriftenartikel
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 49 (19), S. 3367 - 3370 (2020)
Zeitschriftenartikel
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 59 (6), S. 3666 - 3676 (2020)
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 5 (4), 69 (2019)
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 58 (23), S. 16292 - 16301 (2019)
Zeitschriftenartikel
Stein, C. J.; Pantazis, D. A.; Krewald, V.: Orbital Entanglement Analysis of Exchange-Coupled Systems. The Journal of Physical Chemistry Letters 10 (21), S. 6762 - 6770 (2019)
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 199 (10), S. 110797 (2019)
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 123 (24), S. 5081 - 5090 (2019)
Zeitschriftenartikel
Pantazis, D. A.: Assessment of Double-Hybrid Density Functional Theory for Magnetic Exchange Coupling in Manganese Complexes. Inorganics 7 (5 ), 57 (2019)
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 2 (5), 1800201 (2019)
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