Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …

A review of computational studies of magnetically induced current density susceptibilities in
molecules and their relation to experiments is presented. The history of the investigation of …

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

We give an overview of the molecular response to an external magnetic field perturbing
quantum mechanical systems. We present state-of-the-art methods for calculating …

An extended theoretical benchmark set, NS372, for light main-group nuclear shieldings and
NMR shifts has been constructed based on high-level GIAO-CCSD (T)/pcSseg-3//CCSD …

This perspective article discusses some broadly-known and some less broadly-known
consequences of Einstein's special relativity in quantum chemistry, and provides a brief …

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

An extension of the exact two-component theory with atomic mean-field integrals (the
X2CAMF scheme) to the treatment of the Breit term together with efficient implementation …

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

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