The adsorption of Sarin was systematically explored on a series transition metal (Zinc, Copper, Molybdenum, Vanadium and Chromium) embedded graphene by Density Functional Theory calculations. These computations revealed that carbon systems impregnated with Chromium, to lesser extent, Molybdenum show very high affinity towards this chemical warfare agent. In-depth analysis the interactions in ca...

Several oligothymidylates containing various ratios of phosphodiester and isopolar 5'-hydroxyphosphonate, 5'-O-methylphosphonate and 3'-O-methylphosphonate internucleotide linkages were examined with respect to their hybridization properties with oligoriboadenylates and their ability to induce RNA cleavage by ribonuclease H (RNase H). The results demonstrated that the increasing number of 5'-hy...

A new method to synthesise long-chain and functionalised methylphosphonate esters and the corresponding ionic liquids is reported. The synthesis comprises the formation of dialkyl methylphosphonate esters in a S(N)2 reaction followed by the use of these esters as alkylating agents to form the corresponding, new alkyl methylphosphonate ILs.

The demand for high-bandwidth media streaming over the Internet is growing. For large groups of receivers, media streaming places a heavy burden on the network. IP Multicast can alleviate this problem, but it is not widely deployed. In recent years, application layer multicast and overlay multicast have been proposed as alternatives. However, there are still concerns about the efficiency, scala...

Nematic liquid crystals make promising chemoresponsive systems, but their development is currently limited by extensive experimental screening. Here we report a computational model to understand and predict orientational changes of surface-anchored nematic liquid crystals in response to chemical stimuli. In particular, we use first-principles calculations to evaluate the binding energies of ben...

The relative contributions of external and intracrystalline acidic sites of small pore H-RHO zeolite for the selective synthesis of methylamines from methanol and ammonia have been studied. Nonselective surface reactions which produce predominantly trimethylamine can be eliminated by "capping" the external acidic sites with trimethylphosphite (TMP) and other reagents, thus improving the selecti...

The alkaline perhydrolysis of the nerve agent O-ethyl S-[2-(diisopropylamino)ethyl] methylphosphonothioate (VX) was investigated by studying the ion-molecule reactions of HOO(-) with O,S-dimethyl methylphosphonothioate in a modified linear ion-trap mass spectrometer. In addition to simple proton transfer, two other abundant product ions are observed at m/z 125 and 109 corresponding to the S-met...

In this study the molecular geometries, experimental vibrational and electronic absorption spectra and quantum chemical calculations of free dimethyl phenylphosphonite, (C8H11PO2), (with synonym, dimethoxyphenylphosphine or phenyldimethoxyphosphine) (Abbreviated as DMPP) and its [Cd(DMPP)].Cl2.H2O metal halide complex have been investigated by using elemental analysis, FT-IR, micro-Raman and UV...

For the first time, the use of a traditional ionization source for ion mobility spectrometry (radioactive nickel ((63)Ni) beta emission ionization) and three alternative ionization sources (electrospray ionization (ESI), secondary electrospray ionization (SESI), and electrical discharge (corona) ionization (CI)) were employed with an atmospheric pressure ion mobility orthogonal reflector time-o...