In this perspective, the various measures of electron correlation used in wave function
theory, density functional theory and quantum information theory are briefly reviewed. We …

An interaction energy decomposition analysis method based on the block-localized
wavefunction (BLW-ED) approach is described. The first main feature of the BLW-ED …

In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to
chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing …

C–H bond activation mediated by oxo-iron (IV) species represents the key step of many
heme and nonheme O2-activating enzymes. Of crucial interest is the effect of spin state of …

In magnetic coordination compounds and solids the magnetic orbitals are essentially
located on metallic centers but present some delocalization tails on adjacent ligands. Mean …

This article addresses an analysis of the physical effects required for the correct description
of the ionic π→ π∗ excited states in the frame of ab initio quantum chemistry, using the ionic …

Using GPU-accelerated state-vector emulation, we propose to embed a quantum computing
ansatz into density-functional theory via density-based basis-set corrections to obtain …

In this paper, the intermolecular structural study asserted by the vibrational analysis in the
stretch frequencies of hydrogen bonds (π⋯ H) and dihydrogen bonds (H− δ⋯ H+ δ) have …

In biology, high valent oxo–iron (IV) species have been shown to be pivotal intermediates for
functionalization of C–H bonds in the catalytic cycles of a range of O2-activating iron …

In this article we describe the unique insights into the electronic structure of molecules
provided by generalized valence bond (GVB) theory. We consider selected prototypical …