It is a considerably promising strategy to produce fuels and high‐value chemicals through
an electrochemical conversion process in the green and sustainable energy systems …

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

A new model, termed D4, for the efficient computation of molecular dipole-dipole dispersion
coefficients is presented. As in the related, well established D3 scheme, these are obtained …

Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and
influence the structure, stability, dynamics, and function of molecules and materials …

Since its formal inception in 1964–1965, Kohn-Sham density-functional theory (KS-DFT) has
become the most popular electronic structure method in computational physics and …

A 10-parameter, range-separated hybrid (RSH), generalized gradient approximation (GGA)
density functional with nonlocal correlation (VV10) is presented. Instead of truncating the …

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 …

A methodology for semiempirical density functional optimization, using regularization and
cross-validation methods from machine learning, is developed. We demonstrate that such …

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 …

The method of dispersion correction as an add-on to standard Kohn–Sham density
functional theory (DFT-D) has been refined regarding higher accuracy, broader range of …