Chemical terrorism is a new threat to the security of mankind, which scale essentially exceeds the impact of use of the most modem firearms. At present time all over the world threats from different radical elements to use radioactive materials, potent poisonous substances and pathogenic microorganisms for terrorist purposes became more frequent. High-toxic chemical substances can fall in terro...

Toxicity is a major contributor to high attrition rates of new chemical entities in drug discoveries. In this study, an order-classifier was built to predict a series of toxic effects based on data concerning chemical-chemical interactions under the assumption that interactive compounds are more likely to share similar toxicity profiles. According to their interaction confidence scores, the ord...

Chemical reactions are described by edge relabeling graph transformation rules, in which a substrate chemical graph is transformed into a product chemical graph by breaking existing bonds and creating new bonds between atoms. These edge relabeling graph transformation rules are themselves chemical graphs, where the order of a bond before the chemical reaction is distinguished from the order of ...

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...

AbslraeL We study the spectral properties of a localized particle (a deep core level, or a heavy particle hopping in a solid), coupled to conduction electrons that are described by a marginal Fermi liquid hypotheris. Our main result is that, in lhis model, the core lwel line shape in an x-ray photoemission experiment shifls with temperature. m e spestmm we find is consistent with the decrease o...