DFT calculations are carried out to investigate nonlinear optical (NLO) properties of
superhalogen (BCl4) and superalkali (NLi4) doped graphitic carbon nitride (GCN). It is noted …

Abstract The (E)‑1‑(3, 5 dibromo benzylidene) semicarbazide (35DBBS) has been
synthesized and characterized using Fourier-transform infrared (FT-IR), Fourier transform …

The optimized molecular geometry, vibrational assessments, natural bond orbital (NBO)
analyses for Tetra chloro p-xylene (TCPX) and Tetra chloro m-xylene (TCMX) were …

The coupled experimental and theoretical vibrational investigation of 2-bromo-1, 4-
dichlorobenzene (BDB) molecule has been carried out and they have been duly compared …

Sodium humate (SH) is one of the derivatives humic substances, which can be utilized for
heavy metal removal from water due to its containing plenty of functional groups. In this …

The organofluorine hexahydropyrimidine derivatives are used in the drug discovery due to
its steric nature to hydrogen and its extreme electronegativity. The Ethyl 5-hydroxy-2-thioxo …

CDK4/6 and aromatase are prominent targets for breast cancer drug discovery and are
involved in abnormal cell proliferation and growth. Although aromatase inhibitors have …

A number of organic dye compounds is developed and used as dye-sensitized solar cells in
order to produce cost-effective devices and enhance cell performance. In this aspect …

The conformational stability and internal rotation barriers, HOMO-LUMO gap and related
properties, molecular static polarizability and hyperpolarizability parameters, and the NBO …

Glimepiride, a sulonylurea, is employed to treat type 2 diabetes. This activity discusses the
indications, mode of action, and precautions of glimepiride as type 2 diabetes treatments. In …