in this research at the first, xylometazoline hydrochloride drug (xy) and its fullerene connected form (fxy) were optimized. natural bond orbital (nbo) calculations for these compounds were carried out at the b3lyp/6-31g* quantum chemistry level, in the gas phase and the liquid phase. these calculations can be performed at different accuracy levels depending on the aim of the theoretical study....

in this study, an efficient and facile technique for preparing graphene oxide in suspension and powder forms was presented based on a modification on hummers' method followed by an additional ultrasonic process. the method involved the provision of graphene oxide from graphite by reaction of potassium permanganate and sulfuric acid with stabilizing the medium complex. furthermore, this stu...

purpose: to evaluate the prevalence of acute ocular chemical injuries in patients referred to labbafinejad medical center (lmc) over a period of one year. methods: all patients with chemical burns referred to lmc emergency ophthalmology service were included in the study. demographic characteristics and information regarding the burn were obtained. visual acuity assessment and slit lamp examina...

In this research at the first, captopril drug (CA) and its fullerene connected form (FCA) wereoptimized. Natural Bond Orbital (NBO) calculations for these compounds were carried out at theB3LYP/6-31G quantum chemistry level, in the gas phase and the liquid phase. These calculations canbe performed at different accuracy levels depending on the aim of the theoretical study [1]. Forinstance, Densi...

It is shown experimentally that chemical information can be encoded and preserved in flowing liquid streams. It can be retrieved by chemical sensing arrays using correlation analysis. This finding is important for understanding of the mechanism of chemotaxis as practiced by some aquatic animals and also is a necessary prerequisite for construction of chemical plume tracking robots.

The dynamics of one species chemical kinetics is studied. Chemical reactions are modelled by means of continuous time Markov processes whose probability distribution obeys a suitable master equation. A large deviation theory is formally introduced, which allows developing a Hamiltonian dynamical system able to describe the system dynamics. Using this technique we are able to show that the intri...

We present a method to predict products, transition states, and reaction paths of unimolecular chemical reactions such as dissociation or rearrangement reactions of small to medium sized molecules. The method thus provides the necessary input for established procedures to compute barrier heights and reaction rates, which conventionally have to be assumed heuristically. The method is an extensio...