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「"Pantazis DA "[Author]」の検索結果

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All-electron scalar relativistic basis sets for the elements Rb-Xe.

Accurate computed spin-state energetics for Co(iii) complexes: implications for modelling homogeneous catalysis.

Current Understanding of the Mechanism of Water Oxidation in Photosystem II and Its Relation to XFEL Data.

Unusual P Hyperfine Strain Effects in a Conformationally Flexible Cu(II) Complex Revealed by Two-Dimensional Pulse EPR Spectroscopy.

Calcium Valence-to-Core X-ray Emission Spectroscopy: A Sensitive Probe of Oxo Protonation in Structural Models of the Oxygen-Evolving Complex.

Orbital Entanglement Analysis of Exchange-Coupled Systems.

Implications of structural heterogeneity for the electronic structure of the final oxygen-evolving intermediate in photosystem II.

Physical Nature of Differential Spin-State Stabilization of Carbenes by Hydrogen and Halogen Bonding: A Domain-Based Pair Natural Orbital Coupled Cluster Study.

Proton Translocation via Tautomerization of Asn298 During the S-S State Transition in the Oxygen-Evolving Complex of Photosystem II.

Microsolvation of the Redox-Active Tyrosine-D in Photosystem II: Correlation of Energetics with EPR Spectroscopy and Oxidation-Induced Proton Transfer.

Meeting the Challenge of Magnetic Coupling in a Triply-Bridged Chromium Dimer: Complementary Broken-Symmetry DFT and Multireference DMRG Perspectives.

Systematic High-Accuracy Prediction of Electron Affinities for Biological Quinones.

Accurate Spin-State Energetics for Aryl Carbenes.

Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed Valence Manganese Complex.

Differences in the Active Site of Water Oxidation among Photosynthetic Organisms.

The First State in the Catalytic Cycle of the Water-Oxidizing Enzyme: Identification of a Water-Derived μ-Hydroxo Bridge.

Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implications.

What Can We Learn from a Biomimetic Model of Nature's Oxygen-Evolving Complex?

Understanding and tuning the properties of redox-accumulating manganese helicates.

Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches.

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