Publikationen von Dimitrios A. Pantazis
Alle Typen
Zeitschriftenartikel (133)
2022
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
Zeitschriftenartikel
60 (5), S. 2379 - 2384 (2021)
Reversible Silylium Transfer between P‐H and Si‐H Donors. Angewandte Chemie International Edition 2020
Zeitschriftenartikel
21 (24), S. 2667 - 2679 (2020)
Comparison of Density Functional and Correlated Wave Function Methods for the Prediction of Cu(II) Hyperfine Coupling Constants. ChemPhysChem
Zeitschriftenartikel
118 (21-22), e1764644 (2020)
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