Accurate double many-body expansion potential energy surface for triplet H3+. II. The upper adiabatic sheet (2(3)A')

We report on a global potential energy hypersurface for the upper sheet of the lowest triplet state of H3+. The analytic representation is based on the double many-body expansion theory. The ab initio data points, calculated with a large cc-pV5Z basis, are represented with a root mean square deviation of only 5.54 cm(-1) in the energy region below the H(+)+2H(2S) dissociation threshold. The quasi-bound vibronic states supported by this surface have also been calculated.     

Assessment of model chemistries for hydrofluoropolyethers: A DFT/M08‐HX benchmark study

In this work, we report the first detailed theoretical comparative conformational investigation between two different classes of hydrofluoropolyethers: dihydro‐ and dimethoxyfluoropolyethers. The main objective was to determine a cost‐effective computational methodology that could accurately reproduce the energetic rankings and thermal weight factors of the simplest examples of those two classes calculated with M08‐HX/triple‐ζ//M08‐HX/double‐ζ benchmark model chemistries. Between the tested methodologies, M08‐HX/aug‐pcseg‐2//M08‐HX/pcseg‐1 was found to be the most appropriate, exhibiting a good accuracy and considerable reduction in computational cost with respect to the benchmark, being more than three times faster than M08‐HX/aug‐pcseg‐2//M08‐HX/aug‐pcseg‐1. This cost‐effective approach will be essential in future work when studying larger hydrofluoropolyethers, where the computational complexity associated with increasing number of conformers will require such approximations.     

Finding shortest paths in the plane in the presence of barriers to travel (for any lp - norm)

This paper develops an efficient algorithm for the computation of the shortest paths between given sets of points (origins and destinations) in the plane, when these paths are constrained not to cross any of a finite set of polygonal (open or closed) barriers. It is proved that when distances are measured by an 1_p - norm with 1 < p < ∞, these paths are formed by sequences straight line segments whose intermediate (e.g. apart from origin and destination) end points are barrier vertices. Moreover, only segments that locally support the barriers to which their end points belong are elligible for inclusion in a shortest path. The special case of one origin and one destination is considered, as well as the more general case of many origins and destinations. If n is the number of nodes (origins, destinations and barrier vertices), an algorithm is presented that builds that network of all shortest paths in O(n² log n) time. If the total number of edges in this network is e (bounded by n²), the application of Dijkstra's algorithm enables this computation of the shortest paths from any origin to all destinations in O(e log n) time. If the origins, shortest paths from all origins to all destinations can thus be found in O(ne log n) ≤ O(n^{3 log n}) time.It is also shown that optimal solutions when distances are measured according to the rectilinear or max-norm (i.e. l_p-norm with p = 1 or p = ∞) can be deduced from the results of the algorithm.     

The oxidation state of europium in niobates and tantalates having the tetragonal tungsten-bronze structure

Europium-151 Mössbauer spectroscopy has been used to study the oxidation states and magnetic properties of europium in 15 mixed metal niobates and tantalates having the tetragonal tungsten-bronze structure. All the compounds featured substantial concentrations of Eu(III) in addition to the expected Eu(II) and this was shown to account for the low magnetic susceptibilities of the compounds. There was no evidence of electron charge hopping, at least on the Mössbauer timescale (～ nsec) and no evidence of magnetic ordering of Eu(II) down to 4.2°K. The significance of these results is briefly discussed.     

Ecosystems perspective on financial networks: Diagnostic tools

The world economy consists of highly interconnected and interdependent commercial and financial networks. Here, we develop temporal and structural network tools to analyze the state of the economy and the financial markets. Our analysis indicates that a strong clustering can be a warning sign. Reduction in diversity, which was an essential aspect of the dynamics surrounding the financial markets crisis of 2008, is seen as a key emergent feature arising naturally from the evolutionary and adaptive dynamics inherent to the financial markets. Similarly, collusion amongst construction firms in a number of regions in Japan in the 2000s can be identified with the formation of clusters of anomalous highly connected companies. © 2013 Wiley Periodicals, Inc. Complexity 19: 22–36, 2013     

Giant magnetoimpedance in FM/SiO2/Cu/SiO2/FM films at GHz frequencies

We study the magnetic properties at high frequency of new structures of the tri-layer samples. The magnetoimpedance effect was analyzed in FM/i/Cu/i/FM sandwiched layers, where the ferromagnetic layer (FM) is, in fact, a multilayered film [F (10 nm)+Cu (1 nm)]×50 and F is the amorphous ferromagnetic alloy Fe_73.5Cu₁Nb₃Si_13.5B₉ and i is an isolating layer produced by magnetron sputtering. The effect of, both, the probe current frequency (in the range 10 MHz–1.8 GHz) and the dimensions of the magnetic and non-magnetic layers of the MI response were investigated. A comparison between samples with and without the isolating layer is discussed. MI ratios of 220% were obtained for samples at 180 MHz with a ferromagnetic and Cu width layers of 2 and 1 mm, respectively.     

Parkia pendula Seed Lectin: Potential Use to Treat Cutaneous Wounds in Healthy and Immunocompromised Mice

Parkia pendula seed lectin was used to treat cutaneous wounds of normal and immunocompromised mice, inducing cicatrization. Methotrexate (0.8 mg/kg/week) was used as immunosuppressive drug. Wounds were produced in the dorsal region (1 cm²) of female albino Swiss mice (Mus musculus), health and immunocompromised. Wounds were daily topically treated with 100 μL of the following solutions: (1) control (NaCl 0.15 M), (2) control Im (0.15 M NaCl), (3) P. pendula seed lectin (100 μg/mL), and (4) P. pendula seed lectin Im (100 μg/mL). Clinical evaluation was performed during 12 days. Biopsies for histopathology analysis and microbiological examinations were carried out in the second, seventh, and 12th days. The presence of edema and hyperemia was observed in all groups during inflammatory period. The first crust was detected from the second day, only in the groups treated with P. pendula seed lectin. Microbiological analysis of wounds from day 0 to day 2 did not show bacterium at P. pendula seed lectin group; however, Staphylococcus sp. was detected every day in the other groups. The lectin markedly induced a total wound closing at P. pendula seed lectin and P. pendula seed lectin Im groups on 11th day of evolution. The present study suggests that P. pendula seed lectin is a biomaterial potential to show pharmacological effect in the repair process of cutaneous wounds.