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 …

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 present an analysis of the performances of a parameter free density functional model
(PBE0) obtained combining the so called PBE generalized gradient functional with a …

Starting from an analysis of the low-density and large gradient regions which dominate van
der Waals interactions, we propose a modification of the exchange functional introduced by …

We present a new hybrid meta exchange-correlation functional, called M05-2X, for
thermochemistry, thermochemical kinetics, and noncovalent interactions. We also provide a …

Scale factors for obtaining fundamental vibrational frequencies, low-frequency vibrational
frequencies, zero-point vibrational energies (ZPVEs), and thermal contributions to enthalpy …

Optimized scale factors for calculating vibrational harmonic and fundamental frequencies
and zero-point energies have been determined for 145 electronic model chemistries …

Low-spin/high-spin energy splittings for Fe (II) transition-metal complexes–particularly in
weak ligand fields–cannot be well described by density functional methods. Different density …

A new hybrid Hartree− Fock− density functional (HF-DF) model called the modified Perdew−
Wang 1-parameter model for kinetics (MPW1K) is optimized against a database of 20 …

Kohn–Sham density functional theory is in principle an exact formulation of quantum
mechanical electronic structure theory, but in practice we have to rely on approximate …