Computational methods for calculating the molecular nonlinear optical (NLO) properties of
molecules are reviewed, with an emphasis on clarifying the strengths and weaknesses of …

The excess electron is a kind of special anion with dispersivity, loosely bounding and with
other fascinating features, which plays a pivotal role (promote to about 106 times in (H2O) 3 …

In this report, the geometric and electronic properties and static and dynamic
hyperpolarizabilities of alkali metal-doped C6O6Li6 organometallics are analyzed via …

Electrides are defined as the ionic compounds where the electron (s) serves as an anion.
These electron (s) is (are) not bound to any atoms, bonds, or molecules but are rather …

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 …

Electrides are ionic compounds thus far appearing in the solid state, where the anionic part
is constituted by isolated electrons. We herein provide an unambiguous computational …

Focusing on the interesting new concept of all-metal electride, centrosymmetric molecules e–
+ M2+ (Ni@ Pb12) 2–M2++ e–(M= Be, Mg, and Ca) with two anionic excess electrons …

Bifunctional molecular switch with bifunctional characteristics is more suitable for
miniaturization of molecular device and can significantly improve its efficiency. For novel …

An electride molecule e–··· K (1)+··· calix [4] pyrrole··· K (2)+··· e–as an external electric field
(F) manipulated nonlinear optical (NLO) switch is designed theoretically for the first time. As …

Density functional theory (DFT) based calculations have been carried out for the endohedral
encapsulation of magnesium dimer inside fullerene, that is, Mg2@ C60. It is observed that …