Publications

Santra, G.; Neese, F.; Pantazis, D. A. Extensive Reference Set and Refined Computational Protocol for Calculations of ⁵⁷Fe Mössbauer Parameters. Physical Chemistry Chemical Physics 2024, 26, 23322–23334.

Drosou, M.; Bhattacharjee, S.; Pantazis, D. A. Combined Multireference–Multiscale Approach to the Description of Photosynthetic Reaction Centers. Journal of Chemical Theory and Computation 2024, 20, 7210–7226.

Guo, Y.; He, L.; Ding, Y.; Kloo, L.; Pantazis, D. A.; Messinger, J.; Sun, L. Closing Kok’s Cycle of Nature’s Water Oxidation Catalysis. Nature Communications 2024, 15, 5982.

Zanetti-Polzi, L.; Pantazis, D. A.; Daidone, I. Intermolecular Photoinduced Electron Transfer in Biosystems: Impact of Conformational Transitions and Multiple Channels on Kinetics. ChemPhotoChem 2024, 8, e202300307.

Bhattacharjee, S.; Arra, S.; Daidone, I.; Pantazis, D. A. Excitation Landscape of the CP43 Photosynthetic Antenna Complex from Multiscale Simulations. Chemical Science 2024, 15, 7269–7284.

Pesara, P.; Szafran, K.; Nguyen, H. C.; Sirohiwal, A.; Pantazis, D. A.; Gabruk, M. Elucidating Substrate Binding in the Light-Dependent Protochlorophyllide Oxidoreductase. Chemical Science 2024, 15, 7767–7780.

Ansari, M.; Bhattacharjee, S.; Pantazis, D. A. Correlating Structure with Spectroscopy in Ascorbate Peroxidase Compound II. Journal of the American Chemical Society 2024, 146, 9640–9656.

Belli, R. G.; Muir, V.; Dyck, N. B.; Pantazis, D. A.; Sousa, T. P. A.; Slusar, C. R.; Parkin, H. C.; Rosenberg, L. Exploring Electrophilic Hydrophosphination Via Metal Phosphenium Intermediates. Chemistry – A European Journal 2024, 30, e202302924.

Schumann, S. L.; Kotnig, S.; Kutin, Y.; Drosou, M.; Stratmann, L. M.; Streltsova, Y.; Schnegg, A.; Pantazis, D. A.; Clever, G. H.; Kasanmascheff, M. Structure and Flexibility of Copper-Modified DNA G-Quadruplexes Investigated by ¹⁹F ENDOR Experiments at 34 GHz. Chemistry – A European Journal 2023, 29, e202302527.

Stylianakis, I.; Zervos, N.; Lii, J.-H.; Pantazis, D. A.; Kolocouris, A. Conformational Energies of Reference Organic Molecules: Benchmarking of Common Efficient Computational Methods against Coupled Cluster Theory. Journal of Computer-Aided Molecular Design 2023, 37, 607–656.

Chrysina, M.; Drosou, M.; Castillo, R. G.; Reus, M.; Neese, F.; Krewald, V.; Pantazis, D. A.; DeBeer, S. Nature of S-States in the Oxygen-Evolving Complex Resolved by High-Energy Resolution Fluorescence Detected X-Ray Absorption Spectroscopy. Journal of the American Chemical Society 2023, 145, 25579–25594.

Sirohiwal, A.; Pantazis, D. A. Reaction Center Excitation in Photosystem II: From Multiscale Modeling to Functional Principles. Accounts of Chemical Research 2023, 56, 2921–2932.

Hou, K.; Börgel, J.; Jiang, H. Z. H.; SantaLucia, D. J.; Kwon, H.; Zhuang, H.; Chakrawet, K.; Rohde, R. C.; Taylor, J. W.; Dun, C.; Paley, M. V.; Turkiewicz, A. B.; Park, J. G.; Mao, H.; Zhu, Z.; Alp, E. E.; Zhao, J.; Hu, M. Y.; Lavina, B.; Peredkov, S.; Lv, X.; Oktawiec, J.; Meihaus, K. R.; Pantazis, D. A.; Vandone, M.; Colombo, V.; Bill, E.; Urban, J. J.; Britt, R. D.; Grandjean, F.; Long, G. J.; DeBeer, S.; Neese, F.; Reimer, J. A.; Long, J. R. Reactive High-Spin Iron(IV)-Oxo Sites through Dioxygen Activation in a Metal–Organic Framework. Science 2023, 382, 547–553.

Bhattacharjee, S.; Neese, F.; Pantazis, D. A. Triplet States in the Reaction Center of Photosystem II. Chemical Science 2023, 14, 9503–9516.

Pantazis, D. A. Clues to how Water Splits during Photosynthesis. Nature 2023, 617, 468–469.

Drosou, M.; Comas-Vilà, G.; Neese, F.; Salvador, P.; Pantazis, D. A. Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex? Journal of the American Chemical Society 2023, 145, 10604–10621.

Capone, M.; Sirohiwal, A.; Aschi, M.; Pantazis, D. A.; Daidone, I. Alternative Fast and Slow Primary Charge-Separation Pathways in Photosystem II. Angewandte Chemie International Edition 2023, 62, e202216276.

Tzani, S.; Pissas, M.; Psycharis, V.; Pantazis, D. A.; Sanakis, Y.; Raptopoulou, C. P. Synthesis and Structural, Magnetic and Spectroscopic Characterization of Iron(III) Complexes with in Situ Formed Ligands from Methyl-2-Pyridyl Ketone Transformations. Dalton Transactions 2023, 52, 1582–1594.

Kooji, B.; Varava, P.; Fadaei-Tirani, F.; Scopelliti, R.; Pantazis, D. A.; Van Trieste III, G. P.; Powers, D. C.; Severin, K. Copper Complexes with Diazoolefin Ligands and their Photochemical Conversion into Alkenylidene Complexes. Angewandte Chemie International Edition 2023, 62, e202214899.

Lubitz, W.; Pantazis, D. A.; Cox, N. Water Oxidation in Oxygenic Photosynthesis Studied by Magnetic Resonance Techniques. FEBS Letters 2023, 597, 6–29.