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.

Kutin, Y.; Reitz, J.; Antoni, P. W.; Savitsky, A.; Pantazis, D. A.; Kasanmascheff, M.; Hansmann, M. M. Characterization of a Triplet Vinylidene. Journal of the American Chemical Society 2021, 143, 21410–21415.

Sirohiwal, A.; Pantazis, D. A. Electrostatic Profiling of Photosynthetic Pigments: Implications for Directed Spectral Tuning. Physical Chemistry Chemical Physics 2021, 23, 24677–24684.

Drosou, M.; Mitsopoulou, C. A.; Pantazis, D. A. Spin-State Energetics of Manganese Spin Crossover Complexes: Comparison of Single-Reference and Multi-Reference Ab Initio Approaches. Polyhedron 2021, 208, 115399.

Nano, K.; Zahariou, G.; Ioannou, P.-C.; Alam, M. M.; Pantazis, D. A.; Raptopoulou, C. P.; Psycharis, V.; Sanakis, Y.; Kyritsis, P. Electronic Properties of the S = 5/2 Mn(II) Complexes [Mn{PhC(O)NP(O)PPh₂}(N,N)(NO₃)], (N,N) = Phenanthroline, Neocuproine, 2,2′-Bipyridine. Polyhedron 2021, 207, 115374.

Singh, G.; Gamboa, S.; Orio, M.; Pantazis, D. A.; Roemelt, M. Magnetic Exchange Coupling in Cu Dimers Studied with Modern Multireference Methods and Broken-Symmetry Coupled Cluster Theory. Theoretical Chemistry Accounts 2021, 140, 139.

Drosou, M.; Pantazis, D. A. Redox Isomerism in the S₃ State of the Oxygen-Evolving Complex Resolved by Coupled Cluster Theory. Chemistry – A European Journal 2021, 27, 12815–12825.

Drosou, M.; Zahariou, G.; Pantazis, D. A. Orientational Jahn–Teller Isomerism in the Dark‐Stable State of Nature's Water Oxidase. Angewandte Chemie International Edition 2021, 60, 13493–13499.

Antoni, P. W.; Golz, C.; Holstein, J. J.; Pantazis, D. A.; Hansmann, M. M. Isolation and Reactivity of an Elusive Diazoalkene. Nature Chemistry 2021, 13, 587–593.

Schulz, C. E.; van Gastel, M.; Pantazis, D. A.; Neese, F. Converged Structural and Spectroscopic Properties for Refined QM/MM Models of Azurin. Inorganic Chemistry 2021, 60, 7399–7412.

Schulz, C. E.; Castillo, R. G.; Pantazis, D. A.; DeBeer, S.; Neese, F. Structure–Spectroscopy Correlations for Intermediate Q of Soluble Methane Monooxygenase: Insights from QM/MM Calculations. Journal of the American Chemical Society 2021, 143, 6560–6577.

Siedzielnik, M.; Pantazis, D. A.; Bruniecki, J.; Kaniewska-Laskowska, K.; Dołęga, A. The Reactivity of the Imine Bond Within Polynuclear Nickel(II) Complexes. Crystals 2021, 11, 512.