We introduce a fermionic potential, vf, as a comprehensive measure of electron (de)
localization in atomic‐molecular systems. Unlike other common descriptors as ELF, LOL …

Context The electron localization is a concept that allows scientists to better understand the
physical and chemical properties of electronic systems. It is associated with the propensity of …

Using first‐principles calculations, we investigate a family of doped graphene nanoribbons
(GNRs) for their suitability as cathode hosts in lithium‐sulfur batteries. We probe the role …

The fermionic potential and delocalization indices for benzo-bis-1, 2, 5-chalcogenadiazoles
reveal inhomogeneous electron delocalization in their benzene ring, which results in …

A theoretical description of various [AeX]−(Ae= Be–Ba, X= F–I) systems, some of which have
been reported in the literature to bear an unusual quadruple bond between the metal and …

Abstract Information entropies, such as Rényi, Fisher, and Shannon, are calculated for the
1s 2-state of the two-electron series, in position space. It is considered that the exponential …

The nature of the Na⋯ B bond, in the recently synthesized NaBH adduct, is analyzed on the
light of the Na− propensity to polarize along the bond axis as a consequence of the electric …

In the present work, a number of R–X⋯ NH3 (X= Cl, Br, and I) halogen bonded systems were
theoretical studied by means of DFT calculations performed at the ωB97XD/6-31+ G (d, p) …

The C–X bond cleavage in different methyl halides (CH3X; X= Cl, Br, I) mediated by 5, 6-
dimethylbenzimidazole-bis (dimethylglyoximate) cobalt (II)(CoIICbx) was theoretically …

Theoretical chemistry in Latin America has a long tradition as it is certified by the diversity in
topics and number of countries appearing in this special issue. Latin American theoretical …