Four new hydronium ion structures are investigated by means of quantum mechanical calculations at the DFT/B3LYP6-311+G(2d,2p) level of theory. There exist experimental crystallographic hydronium cations (HO ) of two different geometrical structures, one BEXFEQ (acyclic) and one IYEPEH (cyclic). Molecular calculations reveal their relative stability. Another hydronium cation NEBDII (HO ) when optimized reveals a totally new and unexpected structure. All three optimized structures are shown to be quite stable as judged by their binding energies, and therefore may possibly be found in solution. A main result of this article is the discovery of three new optimized structures of hydronium ions, all of which are preferentially ring structures. The optimized structure of HO is a cube lacking a vertex. Putting a water molecule at the "empty" vertex leads by energy optimization to a structure of HO which has the approximate symmetry of a cube. This cubic structure, as judged by its fragments, is one of the most interesting of the hydronium ions studied in this paper. The addition of HO to a group of seven neutral molecules in the hypothetical reaction HO + 7 HO → HO induces two water molecules to each capture a proton at the expense of two other water molecules (converting them into hydroxyl anions) leading to a cluster with the formula , where the superscripts are the integrated QTAIM atomic charges (in atomic units) on the respective species (inside the bracket) or on groups of a given species (outside the bracket). The cubic arrangement of 3HO.3HO.2OH is accompanied with a significant redistribution of charge: Each hydronium cation carries +0.7 au, the hydroxyl anions only around -0.6 au each, while the water molecules remain quasi-neutral with a slight positive charge.

The present work was to investigate graphene oxide (GO) decorated with glycyrrhizin (GL) which were conjugated via strong hydrogen-bonding interaction as a new hepatocyte-targeted delivery vehicle. The hydrogen-bonding interaction, simplified as a non-covalent type of functionalization, enables high drug loading and subsequent controlled release of the drug. An effective loading of GL on GO as high as 5.19 mg/mg was obtained at initial GL concentration of 0.6 mg/mL. The release of GL on GO showed strong pH dependence and the extent of release at pH 5.5 and 7.4 is 58.4% and 17.6% over 30 h in vitro respectively. The results show that the GO-GL complex seems to be a very promising vehicle for loading of drugs under neutral conditions and releasing under acidic environment. Furthermore, GO-GL can be obtained under mild conditions without addition of any organic solvents and surfactants, which is very suitable for pharmaceutical applications as a promising hepatocyte-targeted delivery carrier.

A synthetic C-glycoside, α-C-galactosylceramide, is an active immunostimulant in mice. It displays better activity than α-O-galactosylceramide in several disease models. Syntheses of several α-C-galactosylceramides are described. Experiments that probe its immunostimulant activity are outlined. Possible explanations for its superior activity are discussed.

While chemical theory cannot yet support an engineering vision that allows molecules, DNA sequences, and proteins to be interchangeable parts in artificial constructs without "tinkering", progress can be made in synthetic biology by pursuing challenges at the limits of existing theory. These force scientists across uncharted terrain where they must address unscripted problems where, if theory is inadequate, failure results. Thus, synthesis drives discovery and paradigm change in ways that analysis cannot. Further, if failures are analyzed, new theories emerge. Here, we illustrate this by synthesizing an artificial genetic system capable of Darwinian evolution, a feature theorized to be universal to life.

The reaction of anhydrous HCl with trimethyl phosphane oxide yields trimethylhydroxy phosphonium chloride. A crystal structure analysis showed that the prevalent mesomeric structure in the solid state is the phosphonium chloride ion pair. calculations in the gas phase cannot reproduce these findings, whereas higher correlated methods (CISD) and solvation models predict the experimental structure correctly.

This article is aimed at presenting () a fundamental research on the efficiency of photocatalysis in water disinfection and () the efficiency of a photocatalytic prototype, developed by Buxair firm, to remove avian influenza virus in air. In water disinfection, two model strains of (K12 PHL849 and K12 PHL1273) were selected and a comparison of the efficiencies of TiO Degussa P-25 TiO Millennium PC500 were estimated. A more important inactivation of PHL1273 was obtained on TiO Millennium PC500, in line with its better adherence on this solid. An experimental study was performed using a dialysis membrane to investigate the impact of the contact between the microorganisms and the photocatalyst and to determine the role of HO generated . In air disinfection, a total inactivation of virus A/H5N2, close to avian influenza virus A/H5N2, was obtained in a single pass in the Buxair gas phase dynamic photoreactor using a contaminated air flow rate of 40 m/h.

Stone analysis is a critical part of the clinical characterization of urolithiasis. This article reviews the strengths and limitations of micro CT in the analysis of stones. Using micro CT alone in a series of 757 stone specimens, micro CT identified the 458 majority calcium oxalate specimens with a sensitivity of 99.6% and specificity of 95.3%. Micro CT alone was also successful in identifying majority apatite, brushite, uric acid, and struvite stones. For some minor minerals-such as apatite in calcium oxalate or calcium salts in uric acid stones-micro CT enables the detection of minute quantities well below 1%. The addition of a standard for calibrating X-ray attenuation values improves the ability of micro CT to identify common stone minerals. The three-dimensional nature of micro CT also allows for the visualization of surface features in stones, which is valuable for the study of stone formation.