Electronic and optical properties of Te-doped GaN monolayer before and after adsorption of dimethylmercury - DFT+U/TDDFT & DFT-D2 methods.

Electronic, magnetic and optical properties of Te doped g-GaN monolayer, before and after adsorbing the dimethylmercury molecule, (CH)Hg, were studied by DFT approach. Our calculations show that, unlike pure g-GaN monolayer, the g-GaN + Te is n-type, in which the previous gap (2.16 eV) changes to the spin gaps of 1.

Confinement of aqueous mixtures of ionic liquids between amorphous TiO slit nanopores: electrostatic field induction.

Electrostatic potential in the vicinity of the surface is induced when aqueous mixtures of hydrophobic and hydrophilic ionic liquids (ILs) are confined between a slit nanopore of amorphous but not crystalline TiO2 semiconductors. According to our molecular dynamics (MD) simulations, the extent of ion-pairing lifetime under such nanoscale confinement is substantially lower than its value in the bulk. It becomes still lower when aqueous mixtures of ionic liquid electrolytes are used.

Comparison of the risk factors and HPV types in males with anogenital warts with and without involvement of the urethral meatus in western Iran.

Background: Human papillomavirus (HPV)-induced lesions rarely develop in the urethral meatus (UM); however, their eradication can be problematic.

Methods: A total of 22 patients with anogenital warts (AGWs) in the UM region and 22 patients with AGWs located at other anatomical sites were included in this cross-sectional study. The presence of human papillomavirus (HPV) types in biopsy samples was determined using the HPV Easy typing kit (GenID GmbH, Germany).

Tracking three-phase coexistences in binary mixtures of hard plates and spheres.

The stability of demixing phase transition in binary mixtures of hard plates (with thickness L and diameter D) and hard spheres (with diameter σ) is studied by means of Parsons-Lee theory. The isotropic-isotropic demixing, which is found in mixtures of large spheres and small plates, is very likely to be pre-empted by crystallization. In contrast, the nematic-nematic demixing, which is obtained in mixtures of large plates and small spheres, can be stabilized at low diameter ratios (σ/D) and aspect ratios (L/D).

A periodic density functional theory study of tetrazole adsorption on anatase surfaces: potential application of tetrazole rings in dye-sensitized solar cells.

A density functional theory (DFT) method (periodic DMol(3)) with full geometry optimization was used to study the adsorption of tautomeric forms of tetrazole on anatase TiO2 (101), (100), and (001) surfaces. It was found that the adsorption of tetrazole on the TiO2 surfaces does not proceed via a dissociative process, and negative shifts in the Fermi level of TiO2 were noted upon N-containing heterocycle adsorption. The configuration of the tetrazole during adsorption and the corresponding adsorption energies on different surfaces and sites were estimated.

Symphysiotomy: a viable approach for delayed management of posterior urethral injuries in children.

Purpose: The outcome of symphysiotomy for accessing pelvic fracture related, obliterative urethral strictures is described.

Materials And Method: In 7 boys and 3 girls 4 to 13 years old (mean age 6) surgical correction of a pelvic fracture related, obliterative urethral stricture was achieved through symphysiotomy. The stricture involved a prostatomembranous location in boys and complete vesicourethral distraction in girls.