London dispersion forces are the weakest component of Van der Waals interactions. They
arise from attractions between instantaneously induced dipoles on neighbouring atoms …

Density functional theory (DFT) of electronic structure has made an unparalleled impact on
the application of quantum mechanics to interesting and challenging problems in chemistry …

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 …

Since the original fitting of Grimme's DFT-D3 damping parameters, the number and quality of
benchmark interaction energies has increased significantly. Here, conventional benchmark …

It is shown by an extensive benchmark on molecular energy data that the mathematical form
of the damping function in DFT‐D methods has only a minor impact on the quality of the …

Dispersion corrections to standard Kohn–Sham density functional theory (DFT) are
reviewed. The focus is on computationally efficient methods for large systems that do not …

We report re-optimization of a recently proposed long-range corrected (LC) hybrid density
functional [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2008, 128, 084106] to include …

The hybrid meta density functionals M05-2X and M06-2X have been shown to provide broad
accuracy for main group chemistry. In the present article we make the functional form more …

More than 20 years ago, we published in Chemical ReViews a paper entitled
“Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical …

Standard density functional approximations cannot accurately describe interactions between
nonoverlapping densities. A simple remedy consists in correcting for the missing interactions …