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

Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …

Density functional theory (DFT) is the most widely-used electronic structure approximation
across chemistry, physics, and materials science. Every year, thousands of papers report …

We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …

Conspectus Kohn–Sham density functional theory (KS DFT) is arguably the most widely
applied electronic-structure method with tens of thousands of publications each year in a …

The state of the art in the development, implementation, validation, and application of local
hybrid functionals with position‐dependent exact‐exchange admixture is reviewed …

Extending recent developments on strong-correlation (sc) corrections to local hybrid
functionals to the recent accurate ωLH22t range-separated local hybrid, a series of highly …

The recent idea (Wodyński, A.; Arbuznikov, AV; Kaupp MJ Chem. Phys. 2021, 155, 144101)
to augment local hybrid functionals by a strong-correlation (sc) factor obtained from the …

In a recent study [J. Chem. Theory Comput. 2021, 17, 1457–1468], some of us examined the
accuracy of magnetizabilities calculated with density functionals representing the local …