Publications of Dimitrios A. Pantazis

Journal Article (115)

2022
Journal Article
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.
Journal Article
Sirohiwal, A.; Pantazis, D. A. The Electronic Origin of Far-Red-Light-Driven Oxygenic Photosynthesis. Angewandte Chemie International Edition 2022, 61.
Journal Article
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.
Journal Article
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.
2021
Journal Article
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.
Journal Article
Sirohiwal, A.; Pantazis, D. A. Electrostatic Profiling of Photosynthetic Pigments: Implications for Directed Spectral Tuning. Physical Chemistry Chemical Physics 2021, 23, 24677–24684.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
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