Chemical shifts present crucial information about an NMR spectrum. They show the
influence of the chemical environment on the nuclei being probed. Relativistic effects …

Relativistic two-component density functional calculations are carried out in a non-collinear
formalism to describe spin–orbit interactions, where the exchange–correlation functional is …

Local hybrid functionals are a more flexible class of density functional approximations,
allowing for a position-dependent admixture of exact exchange. This additional flexibility …

With the increasing interest in compounds containing heavier elements, the experimental
and theoretical community requires computationally efficient approaches capable of …

We present an exact two-component (X2C) ansatz for the EPR g tensor using gauge-
including atomic orbitals (GIAOs) and a magnetically balanced basis set expansion. In …

We present an efficient implementation of paramagnetic NMR shielding tensors and shifts in
a nonrelativistic and scalar-relativistic density functional theory framework. For the latter, we …

An efficient framework for the calculation of paramagnetic NMR (pNMR) shifts within exact
two-component (X2C) theory and (current-dependent) density functional theory (DFT) up to …

We present a highly efficient implementation of the electron–nucleus hyperfine coupling
matrix within the one-electron exact two-component (X2C) theory. The complete derivative of …

An efficient implementation of zero-field splitting parameters based on the work of Schmitt et
al.[J. Chem. Phys. 134, 194113 (2011)] is presented. Seminumerical integration techniques …

In this article, we have studied 34 S= 1/2 complexes of first-row transition-metal complexes
in d1, d5, d7, and d9 configurations in an attempt to determine the intrinsic accuracy of the …