It is not a coincidence that both chirality and noncovalent interactions are ubiquitous in
nature and synthetic molecular systems. Noncovalent interactivity between chiral molecules …

The recently proposed r 2 SCAN meta-generalized-gradient approximation (mGGA) of
Furness and co-workers is used to construct an efficient composite electronic-structure …

Due to the principle lack of systematic improvement possibilities of density functional theory,
careful assessment of the performance of density functional approximations (DFAs) on well …

A new composite density functional theory (DFT) method is presented. It is based on ωB97X-
V as one of the best-performing density functionals for the GMTKN55 thermochemistry …

An overview of the approximations in the explicitly correlated local coupled cluster methods
PNO-LCCSD (T)-F12 in Molpro and DLPNO-CCSD (T) F12 in ORCA is given. Options to …

The unfavorable scaling (N 5) of the conventional second-order Møller–Plesset theory (MP2)
typically prevents the application of double-hybrid (DH) density functionals to large systems …

The hundreds of density functional theory (DFT) methods developed over the past three
decades are often referred to as the “zoo” of DFT approximations. In line with this …

We present the first benchmark set focusing on the conformational energies of highly
flexible, long n-alkane chains, termed ACONFL. Unbranched alkanes are ubiquitous …

Histidine (His) stands out as the most versatile natural amino acid due to its side chain's
facile propensity to protonate at physiological pH, leading to a transition from aromatic to …

While density-functional theory (DFT) remains one of the most widely used tools in
computational chemistry, most functionals fail to properly account for the effects of London …