Publikationen von Dimitrios A. Pantazis

Zeitschriftenartikel (110)

2021
Zeitschriftenartikel
Sirohiwal, A.; Pantazis, D. A. Electrostatic profiling of photosynthetic pigments: implications for directed spectral tuning. Physical Chemistry Chemical Physics 2021, 23, 24677–24684.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
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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.; 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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
2020
Zeitschriftenartikel
Gómez‐Piñeiro, R. J.; Pantazis, D. A.; Orio, M. Comparison of Density Functional and Correlated Wave Function Methods for the Prediction of Cu(II) Hyperfine Coupling Constants. ChemPhysChem 2020, 21, 2667–2679.
Zeitschriftenartikel
Ghafarian Shirazi, R.; Pantazis, D. A.; Neese, F. Performance of density functional theory and orbital-optimised second-order perturbation theory methods for geometries and singlet–triplet state splittings of aryl-carbenes. Molecular Physics 2020, 118.
Zeitschriftenartikel
Sirohiwal, A.; Neese, F.; Pantazis, D. A. Protein Matrix Control of Reaction Center Excitation in Photosystem II. Journal of the American Chemical Society 2020, 142, 18174–18190.
Zeitschriftenartikel
Sirohiwal, A.; Berraud-Pache, R.; Neese, F.; Izsák, R.; Pantazis, D. A. Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods. The Journal of Physical Chemistry B 2020, 124, 8761–8771.
Zeitschriftenartikel
Pantazis, D. A. Evaluation of new low-valent computational models for the oxygen-evolving complex of photosystem II. Chemical Physics Letters 2020, 753.
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