The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

Chemical compound space (CCS), the set of all theoretically conceivable combinations of
chemical elements and (meta-) stable geometries that make up matter, is colossal. The first …

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 …

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

Atomic radii are not precisely defined but are nevertheless widely used parameters in
modeling and understanding molecular structure and interactions. The van der Waals radii …

Recent progress in ab initio electronic structure theory has led to the development of
methods for the calculation of molecular energies capable of chemical accuracy 1–2 …

A variation of Gaussian-3 G3 theory is presented in which the geometries and zero-point
energies are obtained from B3LYP density functional theory B3LYP/6-31G (d) instead of …

This paper develops two new hybrid meta exchange-correlation functionals for
thermochemistry, thermochemical kinetics, and nonbonded interactions. The new …

Based on the modified Perdew and Wang exchange functional (MPW) and Becke's 1995
correlation functional (B95), we developed two hybrid meta density functional theory …