We have studied the effect of humidity on the electronic properties of DNA base pairs. We found that the hydrogen links of the nucleobases with water molecules lead to a shift of the pi electron density from carbon atoms to nitrogen atoms and can change the symmetry of the wave function for some nucleobases. As a result, the orbital energies are shifted which leads to a decrease in the potentia...

Abstract Organic light‐emitting light diodes (OLEDs) have been increasingly used in displays, replacing liquid‐crystal displays (LCD) and (LEDs) panels. The increase commercial use of OLED has led to the search for with high performance. For that reason, properties monomers dimers some synthesized platinum(II)‐based complexes were estimated by using different computational chemistry tools codes...

The transfer free energies of the twenty natural amino acid side chains from water to phospholipid bilayers make a major contribution to the assembly and function of membrane proteins. Measurements of those transfer free energies will facilitate the identification of membrane protein sequences and aid in the understanding of how proteins interact with membranes during key biological events. We ...

In this article, we describe general trends to be expected at short times when an excess electron is generated or injected in different room-temperature ionic liquids (RTILs). Perhaps surprisingly, the excess electron does not localize systematically on the positively charged cations. Rather, the excess charge localization pattern is determined by the cation and anion HOMO/LUMO gaps and, more i...

When ionizing radiation interacts with matter, by its basic definition, it produces free electrons and residual positive ions. Thus, one might think initially that all ionizing radiation should produce the same biologic damage. This, however, is not so. When what we traditionally call x-rays (energies from a few 10s of eV to a few hundred keV) interact with an absorber, whether it is a gas, liq...

in this study, b12n12 nano ring has been selected because it consist of four 6-side rings and polar bonds b-n which in comparison with non-polar bonds c-c, is more suitable for the study of the absorption of other compounds. so reactivity and stability of benzene alone and in the presence b12n12 nano ring field checked. to determine the non-bonded interaction energies between benzene and b12n12...

When an electron or a hole is added into an orbital of an adsorbed molecule the substrate electrons will rearrange in order to screen the added charge. This polarization effect reduces the electron addition and removal energies of the adsorbed molecule relative to those of the free molecule. Using a microscopic model of the metal-molecule interface, we illustrate the basic features of this reno...

The synthesis and characterization of 1, 3-bis [(furan-2-yl) methylene] urea (BFMU) and 1, 3-bis [furan-2-yl) methylene] thiourea (BFMT) have been reported by our research team. The effects of solvents polarity on their electronic transition energies (HOMO-LUMO) and associated qualitative structure activity relationship parameters (i.e. log P, ionization energies and global hardness) were inves...

Introduction: In clinical electron beams, most of bremsstrahlung radiation is produced by various linac head structures. This bremsstrahlung radiation dose is influenced by the geometry and construction of every component of the linac treatment head structures. Thus, it can be expected that the amount of the contaminated photon dose due to bremsstrahlung radiation varies among different linacs,...

in this paper, the correlation between the surface rumpling and cracking phenomena with twinning mechanism during plastic deformation of hadfield steel has been investigated. the effect of stacking fault energy and the amount of strain are evaluated. the experimental samples with specific amounts of carbon, manganese and aluminum resulting in different stacking fault energies, were produced usi...