Natural bond orbital (NBO) analysis is one of many available options for 'translating'
computational solutions of Schrödinger's wave equation into the familiar language of …

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 …

Electrides are interesting and promising materials with cavity-trapped electrons which can
be used as source of electron donor in different systems. Hereby, we have explored the …

Herein, we report the synthesis of highly reduced bipyridyl magnesium complexes and the
first example of a stable organic magnesium electride supported by quantum mechanical …

Electrides are ionic substances in which the anionic species is stoichiometrically replaced
with localized electrons that reside within crystal voids. Originally discovered in 1983, the …

While often considered to be chemically inert, the reactivity of noble gas elements at
elevated pressures is an important aspect of fundamental chemistry. The discovery of Xe …

Early quantum mechanical models suggested that pressure drives solids towards free‐
electron metal behavior where the ions are locked into simple close‐packed structures. The …

Tackling the problem of global optimization is one of the most important domains that
physicists and chemists are working on. The use of soft computing (SC) techniques has …

Electrides have emerged as promising materials with exotic properties, such as
extraordinary electron-donating ability. However, the inevitable instability of electrides …

In pursuit of new lithium-rich phases and potential electrides within the Li–N phase diagram,
we explore theoretically the ground-state structures and electronic properties of Li4N at P= 1 …