TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and
materials science simulations of molecules, clusters, extended systems, and periodic solids …

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

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 …

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 …

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 …

Meta-generalized gradient approximations (meta-GGAs) and local hybrid functionals
generally depend on the kinetic energy density τ. For magnetic properties, this necessitates …

The intermolecular cleavage of C–C bonds is a rare event. Herein, we report on a late
transition-metal terminal nitrido complex, which upon oxidation undergoes insertion of the …

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 …

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 …