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 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 widespread use of (generalized) Kohn-Sham density functional theory (KS-DFT) lies in
the fact that hierarchical sets of approximations of the exchange-correlation (XC) energy …

Electrocatalysis plays a key role in sustainable energy conversion and storage. It is critical to
model the grand canonical treatment of electrons, which accounts for the electrochemical …

Halogenation of aromatic molecules is frequently used to modulate intermolecular
interactions with ramifications for optoelectronic and mechanical properties. In this work, we …

Adiabatic connection models (ACMs), which interpolate between the limits of weak and
strong interaction, are powerful tools to build accurate exchange–correlation functionals. If …

We recently introduced an efficient methodology to perform density-corrected Hartree–Fock
density functional theory [DC (HF)-DFT] calculations and an extension to it we called …

The electron–nucleus hyperfine coupling constant is a challenging property for density
functional methods. For accurate results, hybrid functionals with a large amount of exact …

The relative energies of different phases or polymorphs of molecular solids can be small,
less than a kilojoule/mol. A reliable description of such energy differences requires high …

Predicting the energy differences between different spin-states is challenging for many
widely used ab initio electronic structure methods. We here assess the ability of the direct …