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

The most recent results dealing with the computation of 13 C NMR chemical shifts in
chemistry (small molecules, saturated, unsaturated and aromatic compounds, heterocycles …

We present a gauge-origin invariant exact two-component (X2C) approach within a modern
density functional framework, supporting meta-generalized gradient approximations such as …

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 …

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

The self-consistent and complex spin–orbit exact two-component (X2C) formalism for NMR
spin–spin coupling constants [J. Chem. Theory Comput. 17, 2021, 3874− 3994] is reduced …

A quasi-relativistic implementation of NMR indirect spin–spin coupling constants is
presented. The exact two-component (X2C) Hamiltonian and its diagonal local …

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 …

Structural applications of theoretical calculations of carbon-hydrogen spin-spin coupling
constants are reviewed covering papers published mainly during the last 10–15 years with a …

Present review outlines the advances and perspectives of computational 1H and 13C NMR
applied to the stereochemical studies of inorganic, organic, and bioorganic compounds …