P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …

We present here a review of currently available methods for the calculation of indirect
nuclear spin–spin coupling constants, discussing some of the questions and difficulties …

Einstein proposed his theory of special relativity in 1905. For a long time it was believed that
this theory has no significant impact on chemistry. This view changed in the 1970s when it …

We present the first steps to extend the Green's function GW method and the Bethe–Salpeter
equation (BSE) to molecular response properties such as nuclear magnetic resonance …

The indirect nuclear spin–spin coupling constants of C 2 H 4, CH 2 NH, CH 2 O, and CH 2 S
were investigated by means of correlated ab initio calculations at the level of the second …

Based on our recently published two-component relativistic formulation of the nuclear spin–
spin coupling hyperfine terms, we present a full implementation into the Amsterdam Density …

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 …

Our aim is to examine the recent experimental and theoretical research involving the nuclear
spin–spin coupling tensor, the indirect coupling mediated by the electronic structure, JMN …