Publikationen von Dimitrios A. Pantazis

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 8 (4), 36 (2022)

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 18 (3), S. 1619 - 1632 (2022)

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 143 (50), S. 21410 - 21415 (2021)

Sirohiwal, A.; Pantazis, D. A.: Electrostatic profiling of photosynthetic pigments: implications for directed spectral tuning. Physical Chemistry Chemical Physics 23 (43), S. 24677 - 24684 (2021)

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 208 (11), 115399 (2021)

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 207 (10), 115374 (2021)

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 140 (10), 139 (2021)

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 27 (50), S. 12815 - 12825 (2021)

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 60 (24), S. 13493 - 13499 (2021)

Antoni, P. W.; Golz, C.; Holstein, J. J.; Pantazis, D. A.; Hansmann, M. M.: Isolation and reactivity of an elusive diazoalkene. Nature Chemistry 13 (6), S. 587 - 593 (2021)

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 60 (10), S. 7399 - 7412 (2021)

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 143 (17), S. 6560 - 6577 (2021)

Siedzielnik, M.; Pantazis, D. A.; Bruniecki, J.; Kaniewska-Laskowska, K.; Dołęga, A.: The Reactivity of the Imine Bond within Polynuclear Nickel(II) Complexes. Crystals 11 (5), 512 (2021)

Orio, M.; Pantazis, D. A.: Successes, challenges, and opportunities for quantum chemistry in understanding metalloenzymes for solar fuels research. Chemical Communications 57 (33), S. 3952 - 3974 (2021)

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 12 (12), S. 4463 - 4476 (2021)

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 17 (3), S. 1858 - 1873 (2021)

Zahariou, G.; Ioannidis, N.; Sanakis, Y.; Pantazis, D. A.: Arrested Substrate Binding Resolves Catalytic Intermediates in Higher‐Plant Water Oxidation. Angewandte Chemie International Edition 60 (6), S. 3156 - 3162 (2021)

Belli, R. G.; Pantazis, D. A.; McDonald, R.; Rosenberg, L.: Reversible Silylium Transfer between P‐H and Si‐H Donors. Angewandte Chemie International Edition 60 (5), S. 2379 - 2384 (2021)

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 21 (24), S. 2667 - 2679 (2020)

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 118 (21-22), e1764644 (2020)