In this perspective, we review some recent advances in the concept of atoms-in-molecules
from a real space perspective. We first introduce the general formalism of atomic weight …

Abstract Machine-learned computational chemistry has led to a paradoxical situation in
which molecular properties can be accurately predicted, but they are difficult to interpret …

The interacting quantum atoms (IQA) method decomposes the quantum mechanical (QM)
energy of a molecular system in terms of one-and two-center (atomic) contributions within …

Different developments in chemistry and emerging technologies have generated a renewed
interest in the properties of molecular excited states. We present herein the partition of black …

The detailed description of chemical transformations in the interstellar medium allows
deciphering the origin of a number of small and medium–sized organic molecules. We …

The development of chemical intuition in photochemistry faces several difficulties that result
from the inadequacy of the one‐particle picture, the Born–Oppenheimer approximation, and …

Charge-shift bonding (CSB) has been introduced as a distinct third family of electron-pair
links that adds to the covalent and ionic tradition. However, the full battery of orbital invariant …

We represent the Gibbs energies of cryptand [2.2. 2] transfer from water to different
composition water–dimethyl sulfoxide solvent. The Gibbs energies were determined by …

Desde su surgimiento unos quince años atrás, el método de descomposición de la energía
de átomos cuánticos interaccionantes (IQA) ha demostrado ser un útil descriptor del enlace …