Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute
accurate intermolecular interaction energies in terms of physical effects such as …

Advances in theory and algorithms for electronic structure calculations must be incorporated
into program packages to enable them to become routinely used by the broader chemical …

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 …

A series of auxiliary basis sets to fit Coulomb potentials for the elements H to Rn (except
lanthanides) is presented. For each element only one auxiliary basis set is needed to …

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 the revM06-L functional, which we designed by optimizing against a larger
database than had been used for Minnesota 2006 local functional (M06-L) and by using …

For elements H to Rn (except Lanthanides), a series of auxiliary basis sets fitting exchange
and also Coulomb potentials in Hartree–Fock treatments (RI‐JK‐HF) is presented. A large …

We present an overview of the SIBFA polarizable molecular mechanics procedure, which is
formulated and calibrated on the basis of quantum chemistry (QC). It embodies nonclassical …

We propose Cholesky decomposition (CD) of the atomic two-electron integral matrix as a
robust and general technique for generating auxiliary basis sets for the density fitting …

One of the grand challenges in chemistry has been to directly observe atomic motions
during chemical processes. The depiction of the nuclear configurations in space-time to …