Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …

London dispersion, which constitutes the attractive part of the famous van der Waals
potential, has long been underappreciated in molecular chemistry as an important element …

We present the GMTKN55 benchmark database for general main group thermochemistry,
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …

Double‐hybrid density functionals (DHDFs) are reviewed in this study. In DHDFs parts of
conventional density functional theory (DFT) exchange and correlation are replaced by …

Dispersion‐corrected density functional theory calculations (DFT‐D3) were performed for
the adsorption of CO on MgO and C2H2 on NaCl surfaces. An extension of our non …

This account is written for general users of density functional theory (DFT) methods as well
as experimental researchers who are new to the field and would like to conduct such …

A benchmark set of 25 rotational constants measured in the gas phase for nine molecules
(termed ROT25) was compiled from available experimental data. The medium-sized …

We suggest a scale of dispersion energy donors (DEDs) that allows for direct comparisons
with steric effects. This scale is based on the classic A-values and allows groups to reorient …

Conspectus Interactions between sterically crowded hydrocarbon-substituted ligands are
widely considered to be repulsive because of the intrusion of the electron clouds of the …

Abstract The well‐known Corey–Bakshi–Shibata (CBS) reduction is a powerful method for
the asymmetric synthesis of alcohols from prochiral ketones, often featuring high yields and …