The present research reports the development of cost-effective adsorbent as bamboo sheath
activated carbon (BSAC) for removal of 2, 4-dichlorophenol (DCP) from wastewater. Batch …

This study investigates the effect of exchange-correlation on the electronic properties of
hybridized hetero-structured nanomaterials, called single-walled carbon boron nitride …

In this study, it is aimed to investigate hydrogen (H 2) generation from sodium borohydride
(NaBH 4) hydrolysis by multi-walled carbon nanotube supported platinum catalyst …

The mechanical behavior of epoxy-based nanocomposite in the presence of pristine single
wall carbon nanotube (SWCNT) and the SWCNTs including Thrower-Stone-Wales and …

Data-driven models have lately emerged as a faster and less time-consuming method for
computing material properties than computationally expensive conventional molecular …

The structural parameters, elastic constants, electronic bandgap, and optical properties of
zigzag silicon carbide nanotubes (SiCNTs) have been simulated utilizing the density …

Full potential linearized augmented plane waves method with the generalized gradient
approximation for the exchange-correlation potential was applied to calculate the optical …

In this paper, we demonstrate by employing first-principles density functional theory
calculations that AB or Bernal-type stacked armchair and AB′ zigzag bilayered SiC …

This study presents results from quantum chemical simulations of the synergetic interaction,
electronic structure, and optical properties of calcium-silicate hydrates (CSH) reinforced by …

We have used density functional theory and the SIESTA code to investigate the electronic
bandgap and optical spectra of zigzag boron nitride nanoribbons n-ZBNNRs (n= 18, 22, 26 …