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 …

The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and
Sham in the mid-1960s is based on the idea that the complicated N-electron wave function …

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 …

We present a new local density functional, called M06-L, for main-group and transition
element thermochemistry, thermochemical kinetics, and noncovalent interactions. The …

Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …

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

Time-dependent density-functional theory (TDDFT) has become a well-established part of
the modern theoretical chemist's toolbox for treating electronic excited states. Yet, though …

Nanoscale structures, including molecules, supramolecules, polymers, functionalized
surfaces, and crystalline/amorphous solids, can commute between two or more forms …

The π→ π* transitions of more than 100 organic dyes from the major classes of
chromophores (quinones, diazo,...) have been investigated using a Time-Dependent …

The calculation of molecular electric moments, polarizabilities, and electrostatic potentials is
a widespread application of quantum chemistry. Although a range of wave function and …