Theoretical line list of D2 O up to 16,000 cm with an accuracy close to experimental

A line list for D₂ ¹⁶O isotopologue of water molecule was calculated in the region 0-16,000 cm⁻¹ with energy levels up to J=30. Variational calculations are based on the semi-theoretical potential energy surface obtained by morphing ab initio potential using the experimental energy levels of D₂ ¹⁶O. For energy levels with J=0, 2, 5 and 10, the standard deviation of the fit is 0.023 cm⁻¹. This line list should make an excellent starting point for spectroscopic modeling and analysis of D₂O rovibrational spectra.     

Raman spectroscopy of laser‐induced oxidation of titanomagnetites

Titanomagnetites are important carriers of magnetic remanence in nature and can track redox conditions in magma. The titanium concentration in magnetite bears heavily on its magnetic properties, such as saturation moment and Curie temperature. On land and in the deep ocean, however, these minerals are prone to alteration which can mask the primary magnetic signals they once recorded. Thus, it is essential to characterize the cation composition and oxidation state of titanomagnetites that record the paleomagnetic field. Raman spectroscopy provides a unique tool for both purposes. Nonetheless, the heat generated by the excitation laser can itself induce oxidation. We show that the laser power threshold to produce oxidation decreases with increasing titanium content. With confocal Raman spectroscopy and magnetic force microscopy (MFM) on natural and synthetic titanomagnetites, a non‐destructive Raman imaging protocol was established. We applied this protocol to map out the composition and magnetization state within a single ex‐solved titanomagnetite grain in a deep‐sea basalt. Copyright © 2011 John Wiley & Sons, Ltd.     

Relative deprivation as a cause of risky behaviors

ABSTRACT

Combining a standard measure of concern about low relative wealth and a standard measure of relative risk aversion leads to a novel explanation of variation in risk-taking behavior identified and documented by social psychologists and economists. We obtain two results: (1) Holding individual i’s wealth and his rank in the wealth distribution constant, the individual’s relative risk aversion decreases when he becomes more relatively deprived as a result of an increase in the average wealth of the individuals who are wealthier than he is. (2) If relative deprivation enters the individual’s utility function approximately linearly then, holding constant individual i’s wealth and the average wealth of the individuals who are wealthier than he is, the individual’s relative risk aversion decreases when he becomes more relatively deprived as a result of a decline in his rank. Our findings provide a theoretical support for evidence about the propensity of relatively deprived individuals to gamble and resort to other risky behaviors.     

Interaction of different types of nanocages (Al12N12, Al12P12, B12N12, Be12O12, Mg12O12, Si12C12 and C24) with HCN and ClCN: DFT,TD-DFT,QTAIM, and NBO calculations

In this work, the ability of different types of nanocages including Al₁₂N₁₂, Al₁₂P₁₂, Be₁₂O₁₂, B₁₂N₁₂, Si₁₂C₁₂, Mg₁₂O₁₂ and C₂₄ for the adsorption and detection of poisonous gases HCN and ClCN has been investigated, theoretically using the D3 dispersion corrected density functional theory (DFT-D3). The absorption spectra of HCN–nanocage and ClCN–nanocage complexes were calculated by the time-dependent density functional theory (TD-DFT) and compared with the calculated absorption spectrum of isolated nanocage to investigate the ability of nanocage for sensing of HCN and ClCN gases. It was found that the strongest interaction between HCN (ClCN) molecule and nanocage takes place when the molecule is adsorbed via its N atom on the surface of nanocage except for C₂₄. Also, it was shown that the Al₁₂N₁₂ is the best adsorbent for HCN and ClCN gases among the selected nanocages and Si₁₂C₁₂ is the best sensor for the detection of these gases using the electroconductivity and absorption spectroscopy techniques.     

Cationic ruthenium complex of the formula [RuCl(2,6-diacetylpyridine)(PPh3)2]BArF and its catalytic activity in the formation of enol esters

A new ruthenium 2,6-diacetylpyridine complex was synthesized and applied in the atom-economic synthesis of enol esters through Markovnikov-directed addition of carboxylic acids to terminal alkynes. The ruthenium complex [RuCl(dap)(PPh₃)₂]⁺BArF^? was synthesized from [RuCl₂(PPh₃)₂] and the corresponding ligand 2,6-diacetylpyridine (dap). The complex was characterized structurally. The new ruthenium complex was utilized under ambient conditions as a catalyst in the Markovnikov addition of carboxylic acids to terminal alkynes to afford the corresponding enol esters in 93% to 52% isolated yields (85?°C, 16?h reaction time, 1?mol% catalyst loading).     

Combining Data Longevity with High Storage Capacity—Layer‐by‐Layer DNA Encapsulated in Magnetic Nanoparticles

In this paper the practical density of long‐term DNA storage is increased. Specifically, the DNA weight loading of silica sphere DNA storage is increased to 3.4 wt%, a ten‐fold increase compared to the previous state‐of‐the‐art. By applying a Layer‐by‐Layer (LbL) design with alternating layers of DNA and a polycationic molecule, namely polyethyleneimine (PEI), another dimension to DNA surface binding onto magnetic nanoparticles is added. A protective silica layer is grown on top of the multilayered nanoparticles to shield the DNA from external sources of damage. Accelerated aging experiments of the nanoparticles and the subsequent quantification of DNA stability via qPCR show a significantly lower degradation rate compared to unprotected DNA. The novel material is compared to previous DNA storage technologies, outperforming those in DNA storage density as well as stability. Finally, the storage of an 83 kB digital file in DNA through a successful readout of a 4991 oligonucleotide pool is demonstrated from particle encapsulation, through accelerated aging, to sequencing.     

Fette, Wachse, Ceresin

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