Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

Density Functional Theory has become very widely used to study the electronic structure
and related properties of transition metal complexes. Despite the many successes obtained …

The hybrid meta density functionals M05-2X and M06-2X have been shown to provide broad
accuracy for main group chemistry. In the present article we make the functional form more …

We present a new internally contracted multi-reference configuration interaction (MRCI)
method which, at the same time, efficiently handles large active orbital spaces, long …

In this work, we leverage advances in computational screening based on periodic density
functional theory (DFT) to study a diverse set of experimentally derived metal–organic …

In a recent evaluation of density functional theory (DFT) functionals OPBE, which combines
Handy's optimized exchange (OPTX) with the PBE correlation, was shown to correctly …

The accuracy of relative spin-state energetics predicted by selected quantum chemistry
methods: coupled cluster theory at the CCSD (T) level, multiconfigurational perturbation …

Molecular mechanics (MM) methods are computationally affordable tools for screening
chemical libraries of novel compounds for sites of P450 metabolism. One challenge for MM …

A critical assessment of the OPBE functional is made for its performance for the geometries
and spin-states of iron complexes. In particular, we have examined its performance for the …

The electronic structure and low-lying electronic states of a CoIII (diiminato)(NPh) complex
have been studied using multiconfigurational wave function theory (CASSCF/CASPT2). The …