Publikationen von Dimitrios A. Pantazis
Alle Typen
Zeitschriftenartikel (136)
2022
Zeitschriftenartikel
61 (20), S. 8022 - 8035 (2022)
Decoding the Ambiguous Electron Paramagnetic Resonance Signals in the Lytic Polysaccharide Monooxygenase from Photorhabdus luminescens. Inorganic Chemistry
Zeitschriftenartikel
61 (21), e202201248 (2022)
Crystalline Germanium(I) and Tin(I) Centered Radical Anions. Angewandte Chemie International Edition
Zeitschriftenartikel
61 (16), e202200356 (2022)
The Electronic Origin of Far-Red-Light-Driven Oxygenic Photosynthesis. Angewandte Chemie International Edition
Zeitschriftenartikel
8 (4), 36 (2022)
EPR Spectroscopy of Cu(II) Complexes: Prediction of g-Tensors Using Double-Hybrid Density Functional Theory. Magnetochemistry
Zeitschriftenartikel
18 (3), S. 1619 - 1632 (2022)
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 2021
Zeitschriftenartikel
143 (50), S. 21410 - 21415 (2021)
Characterization of a Triplet Vinylidene. Journal of the American Chemical Society
Zeitschriftenartikel
23 (43), S. 24677 - 24684 (2021)
Electrostatic profiling of photosynthetic pigments: implications for directed spectral tuning. Physical Chemistry Chemical Physics
Zeitschriftenartikel
208 (11), 115399 (2021)
Spin-state energetics of manganese spin crossover complexes: Comparison of single-reference and multi-reference ab initio approaches. Polyhedron
Zeitschriftenartikel
207 (10), 115374 (2021)
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
Zeitschriftenartikel
140 (10), 139 (2021)
Magnetic exchange coupling in Cu dimers studied with modern multireference methods and broken-symmetry coupled cluster theory. Theoretical Chemistry Accounts
Zeitschriftenartikel
27 (50), S. 12815 - 12825 (2021)
Redox Isomerism in the S3 State of the Oxygen-Evolving Complex Resolved by Coupled Cluster Theory. Chemistry – A European Journal
Zeitschriftenartikel
60 (24), S. 13493 - 13499 (2021)
Orientational Jahn–Teller Isomerism in the Dark‐Stable State of Nature's Water Oxidase. Angewandte Chemie International Edition
Zeitschriftenartikel
13 (6), S. 587 - 593 (2021)
Isolation and reactivity of an elusive diazoalkene. Nature Chemistry
Zeitschriftenartikel
60 (10), S. 7399 - 7412 (2021)
Converged Structural and Spectroscopic Properties for Refined QM/MM Models of Azurin. Inorganic Chemistry
Zeitschriftenartikel
143 (17), S. 6560 - 6577 (2021)
Structure–Spectroscopy Correlations for Intermediate Q of Soluble Methane Monooxygenase: Insights from QM/MM Calculations. Journal of the American Chemical Society
Zeitschriftenartikel
11 (5), 512 (2021)
The Reactivity of the Imine Bond within Polynuclear Nickel(II) Complexes. Crystals
Zeitschriftenartikel
57 (33), S. 3952 - 3974 (2021)
Successes, challenges, and opportunities for quantum chemistry in understanding metalloenzymes for solar fuels research. Chemical Communications
Zeitschriftenartikel
12 (12), S. 4463 - 4476 (2021)
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
Zeitschriftenartikel
17 (3), S. 1858 - 1873 (2021)
How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction Center. Journal of Chemical Theory and Computation
Zeitschriftenartikel
60 (6), S. 3156 - 3162 (2021)
Arrested Substrate Binding Resolves Catalytic Intermediates in Higher‐Plant Water Oxidation. Angewandte Chemie International Edition