Publications

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.

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

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 e202302527.

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.

Pastore, A. J.; Montoya, A.; Kamat, M.; Basso, K. B.; Italia, J. S.; Chatterjee, A.; Drosou, M.; Pantazis, D. A.; Angerhofer, A. Selective Incorporation of 5-Hydroxytryptophan Blocks Long Range Electron Transfer in Oxalate Decarboxylase. Protein Science 2023, 32, e4537.

Sirohiwal, A.; Pantazis, D. A. Functional Water Networks in Fully Hydrated Photosystem II. Journal of the American Chemical Society 2022, 144, 22035–22050.

Planas, O.; Peciukenas, V.; Leutzsch, M.; Nöthling, N.; Pantazis, D. A.; Cornella, J. Mechanism of the Aryl–F Bond-Forming Step from Bi(V) Fluorides. Journal of the American Chemical Society 2022, 144, 14489–14504.

Drosou, M.; Mitsopoulou, C. A.; Pantazis, D. A. Reconciling Local Coupled Cluster with Multireference Approaches for Transition Metal Spin-State Energetics. Journal of Chemical Theory and Computation 2022, 18, 3538–3548.

Gómez-Piñeiro, R. J.; Drosou, M.; Bertaina, S.; Decroos, C.; Simaan, A. J.; Pantazis, D. A.; Orio, M. Decoding the Ambiguous Electron Paramagnetic Resonance Signals in the Lytic Polysaccharide Monooxygenase from Photorhabdus Luminescens. Inorganic Chemistry 2022, 61, 8022–8035.

Lim, L. F.; Judd, M.; Vasko, P.; Gardiner, M. G.; Pantazis, D. A.; Cox, N.; Hicks, J. Crystalline Germanium(I) and Tin(I) Centered Radical Anions. Angewandte Chemie International Edition 2022, 61, e202201248.

Sirohiwal, A.; Pantazis, D. A. The Electronic Origin of Far-Red-Light-Driven Oxygenic Photosynthesis. Angewandte Chemie International Edition 2022, 61, e202200356.

Drosou, M.; Mitsopoulou, C. A.; Orio, M.; Pantazis, D. A. EPR Spectroscopy of Cu(II) Complexes: Prediction of g-Tensors Using Double-Hybrid Density Functional Theory. Magnetochemistry 2022, 8, 36.

Bhattacharjee, S.; Isegawa, M.; Garcia-Ratés, M.; Neese, F.; Pantazis, D. A. Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches. Journal of Chemical Theory and Computation 2022, 18, 1619–1632.