Publikationen von Dimitrios A. Pantazis
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Zeitschriftenartikel (117)
2022
Zeitschriftenartikel
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.
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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.
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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.
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Pantazis, D. A. EPR Spectroscopy of Cu(II) Complexes: Prediction of g-Tensors Using Double-Hybrid Density Functional Theory. Magnetochemistry 2022, 8.
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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
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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.
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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.
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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.
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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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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.
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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.
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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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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.
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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.