CNDO/2 molecular orbital calculations of dewar structures or pyrazine,pyrimidine and pyridazine

CNDO/2 molecular orbital calculations have been carried out on the Dewar structures of pyrazine, pyrimidine and pyridazine in order to determine the configurations of minimum energy.     

CNDO/2 molecular orbital calculations of dewar structures of pyridine

CNDO/2 molecular orbital calculations have been carried out on the Dewar structures of pyridine to determine the configurations of minimum energy.     

固体氧化物燃料电池——材料与前瞻(英文)

本文依据固体氧化物燃料电池(SOFC)于运作条件下的基本性能,诸如化学稳定性、电迁移、催化和热机械性能等评述SOFC组成部分(电极材料和电解质)的基本性质.示明由氧偏离化学计量比引起的电极材料结构缺陷与其电子性质及催化活性之间的相互关系,提出单室燃料电池概念.     

Validation of the Method of Selected Polychlorinated Biphenyls Determination in Human Milk Samples

A method for determination of trace concentrations of individual PCB congeners in human milk was validated. The analytical procedure included the following steps: acetone : hexane extraction, clean-up of extracts with concentrated sulfuric acid and solid phase extraction (SPE) on Florisil. The identification and quantification of analytes in purified extracts were carried out by high-resolution gas chromatography (HRGC) with electron capture detection (ECD) and/or with low-resolution mass spectrometry (LRMS). Recoveries of 14 PCB congeners from spiked cow milk samples, based on HRGC-ECD were between 87.3 and 93.6%. The precision of analyte determination was established as close to or less than 10%. The detection limits ranged between 0.14 and 0.26 ng/g fat and the quantification limits between 0.57 and 0.86 ng/g fat. The method was linear and characterized by good correlation coefficients (>0.99) for most of the compounds studied. The quality of the method under validation was verified by the analysis of Standard Reference Material (CRM-450) and interlaboratory exercise.     

CO Extrusion in Homogeneous Gold Catalysis: Reactivity of Gold Acyl Species Generated through Water Addition to Gold Vinylidenes

Herein, we describe a new gold‐catalyzed decarbonylative indene synthesis. Synergistic σ,π‐activation of diyne substrates leads to gold vinylidene intermediates, which upon addition of water are transformed into gold acyl species, a type of organogold compound hitherto only scarcely reported. The latter are shown to undergo extrusion of CO, an elementary step completely unknown for homogeneous gold catalysis. By tuning the electronic and steric properties of the starting diyne systems, this new reactivity could be exploited for the synthesis of indene derivatives in high yields.     

Copper- or manganese-doped ZnS quantum dots as fluorescent probes for detecting folic acid in aqueous media

3-Mercaptopropionic acid-capped core/shell ZnS:Cu/ZnS and ZnS:Mn/ZnS doped quantum dots (QDs) prepared through hydrothermal methods exhibit high photoluminescence intensity as well as good photostability. These water-dispersible nanoparticles exhibit high fluorescence sensitivity to folic acid due to the high affinity of the carboxylate groups and nitrogen atoms of folic acid towards the Zn surface atoms of the doped dots. Quenching of the fluorescence intensity of the QDs allows the detection of folic acid concentrations as low as 11 μM, thus affording a very sensitive system for the sensing of this biologically active molecule in aqueous solution. The possible quenching mechanism is discussed.     

Numerical experiments with MALDI Imaging data

This article does not present new mathematical results, it solely aims at discussing some numerical experiments with MALDI Imaging data. However, these experiments are based on and could not be done without the mathematical results obtained in the UNLocX project. They tackle two obstacles which presently prevent clinical routine applications of MALDI Imaging technology. In the last decade, matrix-assisted laser desorption/ionization imaging mass spectrometry (MALDI-IMS) has developed into a powerful bioanalytical imaging modality. MALDI imaging data consists of a set of mass spectra, which are measured at different locations of a flat tissue sample. Hence, this technology is capable of revealing the full metabolic structure of the sample under investigation. Sampling resolution as well as spectral resolution is constantly increasing, presently a conventional 2D MALDI Imaging data requires up to 100 GB per dataset. A major challenge towards routine applications of MALDI Imaging in pharmaceutical or medical workflows is the high computational cost for evaluating and visualizing the information content of MALDI imaging data. This becomes even more critical in the near future when considering cohorts or 3D applications. Due to its size and complexity MALDI Imaging constitutes a challenging test case for high performance signal processing. In this article we will apply concepts and algorithms, which were developed within the UNLocX project, to MALDI Imaging data. In particular we will discuss a suitable phase space model for such data and report on implementations of the resulting transform coders using GPU technology. Within the MALDI Imaging workflow this leads to an efficient baseline removal and peak picking. The final goal of data processing in MALDI Imaging is the discrimination of regions having different metabolic structures. We introduce and discuss so-called soft-segmentation maps which are obtained by non-negative matrix factorization incorporating sparsity constraints.     

The circumference of the square of a connected graph

The celebrated result of Fleischner states that the square of every 2-connected graph is Hamiltonian. We investigate what happens if the graph is just connected. For every n ≥ 3, we determine the smallest length c(n) of a longest cycle in the square of a connected graph of order n and show that c(n) is a logarithmic function in n. Furthermore, for every c ≥ 3, we characterize the connected graphs of largest order whose square contains no cycle of length at least c.