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Showing 1 to 4 of 4 for “"Hyperfine Coupling Constant"”.
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Magnetic resonance of cobalt(II) and iron(III): A Schiff's base and heme proteins
… In the first, the Co-59 nuclear quadrupole coupling constants for cobalt-doped nickelbis(benzoylacetone)ethylenediimine were determined by EPR spectroscopy. The three rotation axes for the three single crystals were not exactly perpendicular to each other, but their exact orientations were …
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Predicting Kinetics of Spin-Dependent Reactions in an External Magnetic Field with Nonadiabatic Statistical Theory
… revealing a notable increase in the rate constants under strong field conditions. We also discuss different theoretical approaches for calculating spin-orbit coupling (SOC) that mediates transitions between electronic states with different spin multiplicities. The introduced effective, …
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Studies of Solution Paramagnetic-Substrate Nuclear and Electron Intermolecular Interactions
… (DFT) calculation results with experimental hyperfine coupling constants leading to an improved understanding of solution dynamics. The short-lived solvent-solute interactions of the TEMPO-substrate molecules, such as transient complex formation, are governed by weak hydrogen-bonding …
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Development, validation, and application of new relativistic methods for all-electron unrestricted two-component calculations of EPR parameters
… all-electron scalar relativistic calculations of hyperfine coupling tensors at DKH2 level. Furthemore we have presented a general, relativistic two-component DFT approach for the unrestricted calculations of electronic g-tensors, based on DKH Hamiltonian. Additionally we have derived the …