Theoretical approaches to the thermochemistry of silicate anions have so far focused on gas-phase molecular orbital and density functional theory (DFT) calculations. These calculations predict that in the presence of hydroxide ligands the most stable singly charged anion of the silicic acid H4SiO4 is the five-coordinated anion H5SiO5 . However, experimental evidence from in situ nuclear magneti...

cross linking of high density polyethylene (hdpe) was first performed via high energy10 mev electron beam (eb) irradiation. hdpe was also cross linked withdicumyle peroxide (dcp).the gel content of samples was determined by solvent extraction.degree of cross linking was evaluated by hot set apparatus; as well .in order to clarify the effectof nature of cross linking, correlation of electrical p...

The interaction of anticancer drug Sn (CH3)2(N-acetyl-L-cysteinate) with carbon nanotube (CNT)is investigated by Quantum chemical ab initio calculations at FIF/ (LanL2DZ+STO-3G) and HF/(LanL2DZ+6-31G) levels in gas phase and solution. The solvent effect is taken into account viathe self-consistent reaction field (SCRF) method. Carbon nanotubes can act as a suitable drugdelivery vehicle for inte...

In this paper, for the first time we have studied theoretically the effect of exchange-correlation holes around electrons in GaAlAs/GaAs/GaAlAs nanostructure on the temperature-dependent dynamic dielectric function of two-dimensional electron gas by employing random phase, STLS and Hubbard approximations. Also, we have investigated another interesting system which is coupled quantum wells struc...

Using the mixed solvents, (water +ethanol + propanol), the solubility of CdF2 was determined byevaporating method at 25° C. The results showed that the sollbility, s, of CdF2 decreases bydecreasing the dielectric constant of the mixed solvent .Once the solubility of CdF2 was determined,the concentration solubility product, Ksp(c)=4s3, was calculated .Furthermore ,by estimating the meanactivity ...

The dielectric properties of proteins are poorly understood and difficult to describe quantitatively. This limits the accuracy of methods for structure-based calculation of electrostatic energies and pK(a) values. The pK(a) values of many internal groups report apparent protein dielectric constants of 10 or higher. These values are substantially higher than the dielectric constants of 2-4 measu...

We have previously postulated a serine gated electron transfer hypothesis (Inorg. Chem, 2002, 41, 1281-1291) to possibly be involved in gating electron transfer between the Mo(V) and Mo(IV) states. In this study we explored the effect of solvent dielectric upon the rate and mechanism of isomerization of an oxo-Mo(V) core in attempt to understand the effect of solvent polarity to the isomerizati...

Acid dissociation equilibrium constants and rate constants for disulfide interchange reactions have been measured in 50% methanol at low ionic strength for peptides containing cysteines with local ionic neighboring groups. These physical constants may be correlated by separation of free energy contributions into solvent-independent and solvent-dependent factors. The former represent inductive e...

Implicit solvent-based methods play an increasingly important role in molecular modeling of biomolecular structure and dynamics. Recent methodological developments have mainly focused on the extension of the generalized Born (GB) formalism for variable dielectric environments and accurate treatment of nonpolar solvation. Extensive efforts in parameterization of GB models and implicit solvent fo...