Publications of Dimitrios A. Pantazis
All genres
Journal Article (136)
2022
Journal Article
Pantazis, D. A.; Decoding the Ambiguous Electron Paramagnetic Resonance Signals in the Lytic Polysaccharide Monooxygenase from Photorhabdus Luminescens. Inorganic Chemistry 2022, 61, 8022–8035.
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Pantazis, D. A.; ; Crystalline Germanium(I) and Tin(I) Centered Radical Anions. Angewandte Chemie International Edition 2022, 61, e202201248.
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Sirohiwal, A.; Pantazis, D. A. The Electronic Origin of Far-Red-Light-Driven Oxygenic Photosynthesis. Angewandte Chemie International Edition 2022, 61, e202200356.
Journal Article
Pantazis, D. A. EPR Spectroscopy of Cu(II) Complexes: Prediction of g-Tensors Using Double-Hybrid Density Functional Theory. Magnetochemistry 2022, 8, 36.
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Bhattacharjee, S.; ; 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
Pantazis, D. A.; ; Characterization of a Triplet Vinylidene. Journal of the American Chemical Society 2021, 143, 21410–21415.
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Sirohiwal, A.; Pantazis, D. A. Electrostatic Profiling of Photosynthetic Pigments: Implications for Directed Spectral Tuning. Physical Chemistry Chemical Physics 2021, 23, 24677–24684.
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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.
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Alam, M. M.; Pantazis, D. A.; ; ; ; 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.
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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.
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Journal Article
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.
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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.
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Pantazis, D. A.; Isolation and Reactivity of an Elusive Diazoalkene. Nature Chemistry 2021, 13, 587–593.
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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.; ; 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.
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Pantazis, D. A.; ; ; The Reactivity of the Imine Bond Within Polynuclear Nickel(II) Complexes. Crystals 2021, 11, 512.
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Pantazis, D. A. Successes, Challenges, and Opportunities for Quantum Chemistry in Understanding Metalloenzymes for Solar Fuels Research. Chemical Communications 2021, 57, 3952–3974.
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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
Pantazis, D. A. Arrested Substrate Binding Resolves Catalytic Intermediates in Higher‐Plant Water Oxidation. Angewandte Chemie International Edition 2021, 60, 3156–3162.
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