Calculation of Hyperfine Tensors and Paramagnetic NMR Shifts Using the Relativistic Zeroth-Order Regular Approximation and Density Functional Theory.


Density functional theory (DFT) calculations of molecular hyperfine tensors were implemented as a second derivative property within the two-component relativistic zeroth-order regular approximation (ZORA). Hyperfine coupling constants were computed for systems ranging from light atomic radicals to molecules with heavy d and f block elements. For comparison… (More)
DOI: 10.1021/ct200143w

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