Publikationen von Dimitrios A. Pantazis

Drosou, M.; Mitsopoulou, C. A.; 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.

Gómez-Piñeiro, R. J.; Drosou, M.; Bertaina, S.; Decroos, C.; Simaan, A. J.; Pantazis, D. A.; Orio, M. Decoding the Ambiguous Electron Paramagnetic Resonance Signals in the Lytic Polysaccharide Monooxygenase from Photorhabdus luminescens. Inorganic Chemistry 2022, 61, 8022–8035.

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.

Sirohiwal, A.; Pantazis, D. A. The Electronic Origin of Far-Red-Light-Driven Oxygenic Photosynthesis. Angewandte Chemie International Edition 2022, 61.

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.

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.

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.

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

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.