Density functional theory (DFT) calculations have been carried out to study the influence of
alkali metals (Li, Na and K) encapsulation within the group III nitrides (B 12 N 12, Al 12 N 12 …

Density functional theory (DFT) calculations have carried out to investigate the nonlinear
optical response of the B 40 fullerene by interaction with the alkali metals (Li, Na, K). The …

With the rapid developments of computational methods, now it is effective and efficient to
predict properties and underlying reasons at different stages. In this work, we systematically …

Density functional theory (DFT) calculations have been carried out to study the influence of
alkali metals (Li, Na and K) interaction with Be 12 O 12 and Mg 12 O 12 nanoclusters on …

An intriguing class of excess electron oxacarbon superalkali clusters is explored for
nonlinear optical response through density functional theory (DFT) methods at CAM …

Substantial efforts have been made to design and investigate new approaches for high-
performance nonlinear optical (NLO) materials. Herein, we report polaron formation in …

This chapter describes the strong and weak interactions of beryllium to form covalent bonds
and beryllium bonds. We start from the challenging description of bonding in the beryllium …

Carbon-based polynuclear clusters are designed and investigated for geometric, electronic,
and nonlinear optical (NLO) properties at the CAM-B3LYP/6-311++ G (d, p) level of theory …

Experimental and computational studies of linear and nonlinear optical (NLO) properties of
(2E)-3-(5-bromo-2-thienyl)-1-(4-nitrophenyl) prop-2-en-1-one (5B2SNC) single crystals are …

Density functional theory (DFT) calculations have been carried out to study the electro-
optical features of B 12 N 12 and B 16 N 16 nanoclusters by complexation via Li atom. The …