adsorption of co molecule on the vanadium surface has been studied by using of the dft method with lanl2dz,6-31g* and 6-31g** basis sets by gga approximation of theory. using periodic first principles simulations we investigate the interaction of oxygen molecule with regular v (100) surface. the limitation of this approach is the use of thin metallic slabs with a limited range for their coverag...

statement of the problem: t cells have been shown to play a role in the etiopathogenesis of periodontal disease. b7-h3, a costimulatory molecule, is found to be associated with regulation of t cell function in some tumoral tissues, as well as autoimmune and inflammatory diseases. purpose: the aim of this study was to investigate the expression of b7-h3 molecule in healthy and diseased gingival ...

Theoretical study of the electronic structure, NonLinear Optical (NLO) properties, and natural bonding orbital (NBO) analysis of 18-crown-6were investigated using Density Functional Theory (DFT) calculations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is a nonlinear compound indicated from the dihedral angles.  Natural bonding orbital analys...

We propose a strategy for enabling photodissociation of normally photostable molecule through coupling to nanoparticle plasmon. The large possible on the single-molecule level combined with highly lossy nature plasmonic modes, lifetimes order femtoseconds, opens an ultrafast decay channel molecule. For plasmon mode frequencies below vertical photoexcitation energy molecule, difference between e...

In this research, the effects of HCN adsorption on the surface of the pristine, Ge, P, and GeP doped boron nitride nanotube (BNNTs) are investigated by using density function theory at the B3LYP/6–31G(d, p) level of theory. At the first step, we consider different configurations for adsorbing HCN molecule on the surface of BNNTs. The optimized models are used to calculate the structural, electr...