The question of when a chemical bond can be said to be broken is of fundamental chemical
interest but has not been widely studied. Herein we propose that the maxima of static …

The bond nature in beryllium dimer has been theoretically investigated using high-level ab
initio methods. A series of ANO basis sets of increasing quality, going from sp to spdf ghi …

Identification of the breaking point for the chemical bond is essential for our understanding of
chemical reactivity. The current consensus is that a point of maximal electron delocalization …

Cumulant mapping employs a statistical reconstruction of the whole by sampling its parts.
The theory developed in this work formalises and extends ad hoc methods of 'multi-fold'or …

The electric polarizability and the spread of the total position tensors are used to
characterize the metallic vs insulator nature of large (finite) systems. Finite clusters are …

Diatomic molecules H e 2+ H e _2^+, H e 2 H e _2 are common compositions in plasmas
using the helium as the working gas, and play key roles in quenching O2 and N2. However …

The Total Position Spread (TPS) tensor, defined as the second moment cumulant of the
position operator, is a key quantity to describe the mobility of electrons in a molecule or an …

The QM/MM simulations followed by electron density feature analysis are carried out to
deepen the understanding of the reaction mechanism of cephalosporin hydrolysis in the …

While the modern theory of the insulating state shows that the conducting or insulating
properties of a system can be extracted solely from the ground state properties via the so …

The localization spread gives a criterion to decide between metallic and insulating behavior
of a material. It is defined as the second moment cumulant of the many-body position …