The catalytic activity of pure Ni (110) and single Rh layer deposited Ni (110) surface for the complete dehydrogenation of methane is theoretically investigated by means of gradient-corrected periodic density functional ...

Spin-polarized density functional theory calculations have been performed on armchair graphene quantum dots and boron-nitride quantum dots (AG/BNQDs) and the effect of carbon/boron-nitride sub-stitution on the electronic ...

Density functional theoretical study elucidates two different pathways for metabolic activation of 2,2'-bis(4-hydroxyphenyl) propane (Bisphenol A; BPA) and consequential formation of 4-methyl-2,4-bis(p-hydroxyphenl)pent-2-ene ...

Using density functional theory (DFT), we have explored the structural, electronic, magnetic and optical properties of two-dimensional 3d-transition metal (TM)-embedded graphitic carbon nitride (g-C3N4) sheets. g-C3N4 ...

Using ab initio molecular dynamics (AIMD) simulations, we have explored the structural reconstruction of a special kind of line defect, which is constructed from tetragonal rings and is implanted at the heterojunction of ...

The electronic structures, optical and charge transport properties of various boron-nitrogen (BN) substituted hexagonal graphene nanoflakes (h-GNFs) are investigated with the aim of tailoring the intrinsic properties of ...

The lack of intrinsic spin polarization in graphene as well as in its several composites limits their usage as suitable spintronic material. Using long-range dispersion corrected density functional theory, we explore the ...

A hexanuclear Cu(I) cluster {Cu-3(L)(2)}(2) (1) based on a novel tripodal linker (L) has been synthesized. 1 shows intense emission (lambda(max) 560 nm) with lifetime <tau > = 224 ms and quantum yield = 27.6%. The emission ...

Using pyrene and anthracene monocarboxylate chromophores two metal-organic complexes, {[Cd (pma)(2)(o-phen)(2)]center dot 2H(2)O center dot MeOH)}(n) (1) and {Cd-2(mu-H2O)(amc)(4)(o-phen)(2)}(n) (2) (Hpma = pyrene ...

We report the design, synthesis, detailed characterization, and analysis of a new multifunctional pi-conjugated bola-amphiphilic chromophore: oligo-(p-phenyleneethynylene)-dicarboxylic acid with dialkoxyoctadecyl side ...