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

First-principles calculations of NMR parameters in solids (including the chemical shift, the
quadrupolar interaction for nuclei with spin quantum number I> 1/2, and the indirect J …

A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …

A family of segmented contracted basis sets is proposed, denoted pcSseg-n, which are
optimized for calculating nuclear magnetic shielding constants. For the elements H–Ar …

The previously proposed polarization consistent basis sets, optimized for density functional
calculations, are evaluated for calculating nuclear magnetic shielding constants. It is shown …

The choice of basis set in quantum chemical calculations can have a huge impact on the
quality of the results, especially for correlated ab initio methods. This article provides an …

A seminumerical algorithm capable of performing large-scale (time-dependent) density
functional theory (TD-DFT) calculations to extract excitation energies and other ground-state …

The performance of 250 different computational protocols (combinations of density
functionals, basis sets and methods) was assessed on a set of 165 well-established …

Developing novel strategies for catalytic asymmetric dearomatization (CADA) reactions is
highly valuable. Visible light-mediated photocatalysis is demonstrated to be a powerful tool …

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 …