Author(s): Tassé D; Quezada-Novoa V; Copeman C; Howarth AJ; Rochefort A;

The adsorption of CO2 in MOF-808, NU-1000 and a series of rare-earth CU-10 analogues has been studied with first principles DFT and classical Monte-Carlo methods. DFT calculations describe the interaction of CO2 with the different metal-organic frameworks (MOFs) as physisorption, but where we can distinguish several adsorption sites in the vicinity of the ...

Article GUID: 39995385

Author(s): Orabi MAA; Orabi EA; Abdel-Sattar ES; English AM; Hatano T; Elimam H;

An ellagitannin monomer, lythracin M (1), and a dimer, lythracin D (2), along with eight known monomers (3-10) were isolated from Lawsonia inermis (Lythraceae) leaves. Lythracin M (1) is a C-glycosidic ellagitannin with a flavogallonyl dilactone moiety that participates in the creation of a ?-lactone ring with the anomeric carbon of the glucose core. Lyth ...

Article GUID: 36423882

Author(s): Tarun T; Singh P; Kaur H; Walia GK; Randhawa DKK; Choudhary BC;

Density functional theory-based first-principles investigation is performed on pristine and mono vacancy induced GaAs nanoribbons to detect the presence of three volatile organic compounds (VOCs), aniline, isoprene and o-toluidine, which will aid in sensing lung cancer. The study has shown that pristine nanoribbon senses all three analytes. For the pristi ...

Article GUID: 34459994

Author(s): Singh P, Abedini Sohi P, Kahrizi M

In this work, we have designed and simulated a graphene field effect transistor (GFET) with the purpose of developing a sensitive biosensor for methanethiol, a biomarker for bacterial infections. The surface of a graphene layer is functionalized by manipulation of its surface structure and is used as the channel of the GFET. Two methods, doping the crysta ...

Article GUID: 33467459