Nuclear, biological and chemical warfare have in recent times been responsible for an increasing number of otherwise rare dermatoses. Many nations are now maintaining overt and clandestine stockpiles of such arsenal. With increasing terrorist threats, these agents of mass destruction pose a risk to the civilian population. Nuclear and chemical attacks manifest immediately while biological attac...

Carbazole functionalized polyisocyanides are known to exhibit excellent electronic properties (E. Schwartz, et al., Chemistry of Materials, 2010, 22, 2597). The functionalities and properties of such materials crucially depend on the organization and stability of the polymer structure. We combine solid-state Nuclear Magnetic Resonance (NMR) experiments with first-principles calculations of isot...

Comparative analysis of water from natural reservoirs located near a place of the underground nuclear explosion with rock outburst (Perm region) and the radium production industry storage cell (Komi Republic) with contrast levels of radioactive and chemical contamination was performed for the first time using bioindication and chemical analysis. Bioindication was carried out with anaphase-telop...

Adsorption of CO2 on the surface of Single-wall zigzag (5,0) and armchair (4,4) carbon nanotubes (SWCNTs) were studied through using density functional theory (DFT) calculations. Optimizations of geometric were performed at the B3PW91 level of 6-311++G** method standard basis set using GAUSSIAN 03 package of program [1]. Structural models were optimized and adsorption energies, band gap, charge...

Adsorption of CO2 on the surface of Single-wall zigzag (5,0) and armchair (4,4) carbon nanotubes (SWCNTs) were studied through using density functional theory (DFT) calculations. Optimizations of geometric were performed at the B3PW91 level of 6-311++G** method standard basis set using GAUSSIAN 03 package of program [1]. Structural models were optimized and adsorption energies, band gap, charge...

A new approach is presented for the development of quantitative structure–property relations (QSPR) based on the extraction of relevant molecular features with self-organizing maps and the use of a modified fuzzy-ARTMAP classifier for variable prediction. The present methodology is demonstrated for the development of a QSPR for the aqueous-phase infinite dilution activity coefficient , based on...

Two of the key spectroscopic techniques used to accomplish this task are mass spectrometry (MS) and nuclear magnetic resonance spectroscopy (NMR). These methods provide a wealth of complementary structural information. Mass spectrometry is used to determine the molecular formula for a given compound and can provide structural information through MSn analysis. Nuclear magnetic resonance spectros...

New calculus of the liquid-gas phase transition is developed for the canonical ensemble of asymmetric nuclear matter. In contrast to the familiar geometrical construction, the pressure and the chemical potentials are determined for de…nite values of the baryon densities of proton and neutron and the temperature. Because the derivatives of chemical potentials by pressure have discontinuities at ...