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

Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used
theoretical approach to simulate the optical properties of both organic and inorganic …

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 …

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 …

Inspired by the distinguished regulated photochemical and photophysical properties of 2-
(2′-hydroxyphenyl) benzazole derivatives, in this work, the novel bis (2′-benzothiazolyl) …

We present two new hybrid meta exchange-correlation functionals, called M06 and M06-2X.
The M06 functional is parametrized including both transition metals and nonmetals, whereas …

Although density functional theory is widely used in the computational chemistry community,
the most popular density functional, B3LYP, has some serious shortcomings:(i) it is better for …

The local coupled cluster method DLPNO-CCSD (T) allows calculations on systems
containing hundreds of atoms to be performed while typically reproducing canonical CCSD …

We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

We discuss and review selected recent applications and validations of the Minnesota
density functionals, especially the M06 family, emphasizing nanochemistry, organic …