Synthesis of efficient antibacterial agents has become extremely important due to the emergence antibiotic resistant bacteria. This is especially true for Pseudomonas aeruginosa , an opportunistic pathogen having ability rapidly develop resistance multiple classes antibiotics thus limiting efficacy approved clinical use. Aluminum (Al)-doped NiO nanoparticles are special interest their enhanced ...

we have performed density functional theory investigations on the adsorption properties of ammonia molecule on the undoped and n-doped tio2 anatase nanoparticles. we have geometrically optimized the constructed undoped and n-doped nanoparticles in order to fully understand the adsorption behaviors of ammonia molecule. for tio2 anatase nanoparticles, the binding site is preferentially located on...

First-principle calculations have been investigated to study the adsorption of the molecules (SO2, CO, NH3, CO2, NO2, and NO) on the surface of mono boron (B) B-doped and dual B-doped graphene sheets to explore their potential applications as sensors. Our findings indicate that the adsorption of (CO and NH3) on B-doped graphene and (CO and ...

We examined the underlying mechanisms for thermal conductivity suppression in crystalline silicon by substitutional doping with different elements (X = boron, aluminum, phosphorus, and arsenic). In particular, the relative effects of doping-induced mass disorder, bond disorder, and lattice strain were assessed using nonequilibrium molecular dynamics simulations. Stillinger–Weber potential param...