Axial ligand influence on geometries, charge distributions and electronic structures of iron tetraazamacrocycle [Fe((II))TIM(X)(Y)](2+) complexes assessed by Density Functional Theory

We employed the Density Functional Theory along with small basis sets, B3LYP/LANL2DZ, for the study of FeTIM complexes with different pairs of axial ligands (CO, H(2)O, NH(3), imidazole and CH(3)CN). These calculations did not result in relevant changes of molecular quantities as bond lengths, vibrational frequencies and electronic populations supporting any significant back-donation to the carbonyl or acetonitrile axial ligands. Moreover, a back-donation mechanism to the macrocycle cannot be used to explain the observed changes in molecular properties along these complexes with CO or CH(3)CN. This work also indicates that complexes with CO show smaller binding energies and are less stable than complexes with CH(3)CN. Further, the electronic band with the largest intensity in the visible region (or close to this region) is associated to the transition from an occupied 3d orbital on iron to an empty pi* orbital located at the macrocycle. The energy of this Metal-to-Ligand Charge Transfer (MLCT) transition shows a linear relation to the total charge of the macrocycle in these complexes as given by Mulliken or Natural Population Analysis (NPA) formalisms. Finally, the macrocycle total charge seems to be influenced by the field induced by the axial ligands. (C) 2011 Elsevier Ltd. All rights reserved.

Pericarp structure in Banisteriopsis CBRob. and Diplopterys A.Juss. (Malpighiaceae): new data supporting generic segregation

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Fast Algorithms Using Minimal Data Structures for Common Topological Relationships in Large, Irregularly-spaced Topographic Data Sets

Digital terrain models (DTM) typically contain large numbers of postings, from hundreds of thousands to billions. Many algorithms that run on DTMs require topological knowledge of the postings, such as finding nearest neighbors, finding the posting closest to a chosen location, etc. If the postings are arranged irregu- larly, topological information is costly to compute and to store. This paper offers a practical approach to organizing and searching irregularly-space data sets by presenting a collection of efficient algorithms (O(N),O(lgN)) that compute important topological relationships with only a simple supporting data structure. These relationships include finding the postings within a window, locating the posting nearest a point of interest, finding the neighborhood of postings nearest a point of interest, and ordering the neighborhood counter-clockwise. These algorithms depend only on two sorted arrays of two-element tuples, holding a planimetric coordinate and an integer identification number indicating which posting the coordinate belongs to. There is one array for each planimetric coordinate (eastings and northings). These two arrays cost minimal overhead to create and store but permit the data to remain arranged irregularly.

A sharing-based approach to supporting adaptation in service compositions

Data-related properties of the activities involved in a service composition can be used to facilitate several design-time and run-time adaptation tasks, such as service evolution, distributed enactment, and instance-level adaptation. A number of these properties can be expressed using a notion of sharing. We present an approach for automated inference of data properties based on sharing analysis, which is able to handle service compositions with complex control structures, involving loops and sub-workflows. The properties inferred can include data dependencies, information content, domain-defined attributes, privacy or confidentiality levels, among others. The analysis produces characterizations of the data and the activities in the composition in terms of minimal and maximal sharing, which can then be used to verify compliance of potential adaptation actions, or as supporting information in their generation. This sharing analysis approach can be used both at design time and at run time. In the latter case, the results of analysis can be refined using the composition traces (execution logs) at the point of execution, in order to support run-time adaptation.

Herpes simplex virus DNA packaging sequences adopt novel structures that are specifically recognized by a component of the cleavage and packaging machinery

The product of the herpes simplex virus type 1 UL28 gene is essential for cleavage of concatemeric viral DNA into genome-length units and packaging of this DNA into viral procapsids. To address the role of UL28 in this process, purified UL28 protein was assayed for the ability to recognize conserved herpesvirus DNA packaging sequences. We report that DNA fragments containing the pac1 DNA packaging motif can be induced by heat treatment to adopt novel DNA conformations that migrate faster than the corresponding duplex in nondenaturing gels. Surprisingly, these novel DNA structures are high-affinity substrates for UL28 protein binding, whereas double-stranded DNA of identical sequence composition is not recognized by UL28 protein. We demonstrate that only one strand of the pac1 motif is responsible for the formation of novel DNA structures that are bound tightly and specifically by UL28 protein. To determine the relevance of the observed UL28 protein–pac1 interaction to the cleavage and packaging process, we have analyzed the binding affinity of UL28 protein for pac1 mutants previously shown to be deficient in cleavage and packaging in vivo. Each of the pac1 mutants exhibited a decrease in DNA binding by UL28 protein that correlated directly with the reported reduction in cleavage and packaging efficiency, thereby supporting a role for the UL28 protein–pac1 interaction in vivo. These data therefore suggest that the formation of novel DNA structures by the pac1 motif confers added specificity on recognition of DNA packaging sequences by the UL28-encoded component of the herpesvirus cleavage and packaging machinery.

The star formation history of CALIFA galaxies: Radial structures

We have studied the radial structure of the stellar mass surface density (μ∗) and stellar population age as a function of the total stellar mass and morphology for a sample of 107 galaxies from the CALIFA survey. We applied the fossil record method based on spectral synthesis techniques to recover the star formation history (SFH), resolved in space and time, in spheroidal and disk dominated galaxies with masses from 10^9 to 10^12 M_⊙. We derived the half-mass radius, and we found that galaxies are on average 15% more compact in mass than in light. The ratio of half-mass radius to half-light radius (HLR) shows a dual dependence with galaxy stellar mass; it decreases with increasing mass for disk galaxies, but is almost constant in spheroidal galaxies. In terms of integrated versus spatially resolved properties, we find that the galaxy-averaged stellar population age, stellar extinction, and μ_∗ are well represented by their values at 1 HLR. Negative radial gradients of the stellar population ages are present in most of the galaxies, supporting an inside-out formation. The larger inner (≤1 HLR) age gradients occur in the most massive (10^11 M_⊙) disk galaxies that have the most prominent bulges; shallower age gradients are obtained in spheroids of similar mass. Disk and spheroidal galaxies show negative μ∗ gradients that steepen with stellar mass. In spheroidal galaxies, μ∗ saturates at a critical value (~7 × 10^2 M_⊙/pc^2 at 1 HLR) that is independent of the galaxy mass. Thus, all the massive spheroidal galaxies have similar local μ_∗ at the same distance (in HLR units) from the nucleus. The SFH of the regions beyond 1 HLR are well correlated with their local μ_∗, and follow the same relation as the galaxy-averaged age and μ_∗; this suggests that local stellar mass surface density preserves the SFH of disks. The SFH of bulges are, however, more fundamentally related to the total stellar mass, since the radial structure of the stellar age changes with galaxy mass even though all the spheroid dominated galaxies have similar radial structure in μ_∗. Thus, galaxy mass is a more fundamental property in spheroidal systems, while the local stellar mass surface density is more important in disks.

Damage analysis of bridge structures using vibrational techniques

Much research is currently centred on the detection of damage in structures using vibrational data. The work presented here examined several areas of interest in support of a practical technique for identifying and locating damage within bridge structures using apparent changes in their vibrational response to known excitation. The proposed goals of such a technique included the need for the measurement system to be operated on site by a minimum number of staff and that the procedure should be as non-invasive to the bridge traffic-flow as possible. Initially the research investigated changes in the vibrational bending characteristics of two series of large-scale model bridge-beams in the laboratory and these included ordinary-reinforced and post-tensioned, prestressed designs. Each beam was progressively damaged at predetermined positions and its vibrational response to impact excitation was analysed. For the load-regime utilised the results suggested that the infuced damage manifested itself as a function of the span of a beam rather than a localised area. A power-law relating apparent damage with the applied loading and prestress levels was then proposed, together with a qualitative vibrational measure of structural damage. In parallel with the laboratory experiments a series of tests were undertaken at the sites of a number of highway bridges. The bridges selected had differing types of construction and geometric design including composite-concrete, concrete slab-and-beam, concrete-slab with supporting steel-troughing constructions together with regular-rectangular, skewed and heavily-skewed geometries. Initial investigations were made of the feasibility and reliability of various methods of structure excitation including traffic and impulse methods. It was found that localised impact using a sledge-hammer was ideal for the purposes of this work and that a cartridge `bolt-gun' could be used in some specific cases.

Elastic-plastic analysis of complete building structures

In this Thesis, details of a proposed method for the elastic-plastic failure load analysis of complete building structures are given. In order to handle the problem, a computer programme in Atlas Autocode is produced. The structures consist of a number of parallel shear walls and intermediate frames connected by floor slabs. The results of an experimental investigation are given to verify the theoretical results and to demonstrate various factors that may influence the behaviour of these structures. Large full scale practical structures are also analysed by the proposed method and suggestions are made for achieving design economy as well as for extending research in various aspects of this field. The existing programme for elastic-plastic analysis of large frames is modified to allow for the effect of composite action of structural members, i.e. reinforced concrete floor slabs and the supporting steel beams. This modified programme is used to analyse some framed type structures with composite action as well as those which incorporate plates and shear walls. The results obtained are studied to ascertain the influence of composite action and other factors on the load carrying capacity of both bare frames and complete building structures. The theoretical failure load presented in this thesis does not predict the overall failure load of the structure nor does it predict the partial failure load of the shear walls and slabs but it merely predicts the partial failure load of a single frame and assumes that the loss of stiffess of such a frame renders the overall structure unusable. For most structures the analysis proposed in this thesis is likely to break down prematurely due to the failure of the slab and shear wall system and this factor must be taken into account in any future work on such structures. The experimental work reported in this thesis is acknowledged to be unsatisfactory as a verification of the limited theory proposed. In particular perspex was not found to be a suitable material for testing at high loads, micro-concrete may be more suitable.

Application of computer-aided tomography techniques to visualize kelp holdfast structure reveals the importance of habitat complexity for supporting marine biodiversity

Ecosystem engineers that increase habitat complexity are keystone species in marine systems, increasing shelter and niche availability, and therefore biodiversity. For example, kelp holdfasts form intricate structures and host the largest number of organisms in kelp ecosystems. However, methods that quantify 3D habitat complexity have only seldom been used in marine habitats, and never in kelp holdfast communities. This study investigated the role of kelp holdfasts (Laminaria hyperborea) in supporting benthic faunal biodiversity. Computer-aided tomography (CT-) scanning was used to quantify the three-dimensional geometrical complexity of holdfasts, including volume, surface area and surface fractal dimension (FD). Additionally, the number of haptera, number of haptera per unit of volume, and age of kelps were estimated. These measurements were compared to faunal biodiversity and community structure, using partial least-squares regression and multivariate ordination. Holdfast volume explained most of the variance observed in biodiversity indices, however all other complexity measures also strongly contributed to the variance observed. Multivariate ordinations further revealed that surface area and haptera per unit of volume accounted for the patterns observed in faunal community structure. Using 3D image analysis, this study makes a strong contribution to elucidate quantitative mechanisms underlying the observed relationship between biodiversity and habitat complexity. Furthermore, the potential of CT-scanning as an ecological tool is demonstrated, and a methodology for its use in future similar studies is established. Such spatially resolved imager analysis could help identify structurally complex areas as biodiversity hotspots, and may support the prioritization of areas for conservation.

Application of computer-aided tomography techniques to visualize kelp holdfast structure reveals the importance of habitat complexity for supporting marine biodiversity

Ecosystem engineers that increase habitat complexity are keystone species in marine systems, increasing shelter and niche availability, and therefore biodiversity. For example, kelp holdfasts form intricate structures and host the largest number of organisms in kelp ecosystems. However, methods that quantify 3D habitat complexity have only seldom been used in marine habitats, and never in kelp holdfast communities. This study investigated the role of kelp holdfasts (Laminaria hyperborea) in supporting benthic faunal biodiversity. Computer-aided tomography (CT-) scanning was used to quantify the three-dimensional geometrical complexity of holdfasts, including volume, surface area and surface fractal dimension (FD). Additionally, the number of haptera, number of haptera per unit of volume, and age of kelps were estimated. These measurements were compared to faunal biodiversity and community structure, using partial least-squares regression and multivariate ordination. Holdfast volume explained most of the variance observed in biodiversity indices, however all other complexity measures also strongly contributed to the variance observed. Multivariate ordinations further revealed that surface area and haptera per unit of volume accounted for the patterns observed in faunal community structure. Using 3D image analysis, this study makes a strong contribution to elucidate quantitative mechanisms underlying the observed relationship between biodiversity and habitat complexity. Furthermore, the potential of CT-scanning as an ecological tool is demonstrated, and a methodology for its use in future similar studies is established. Such spatially resolved imager analysis could help identify structurally complex areas as biodiversity hotspots, and may support the prioritization of areas for conservation.

Progress and Research in Cybersecurity - Supporting a resilient and trustworthy system for the UK

Executive summary
Digital systems have transformed, and will continue to transform, our world. Supportive government policy, a strong research base and a history of industrial success make the UK particularly well-placed to realise the benefits of the emerging digital society. These benefits have already been substantial, but they remain at risk. Protecting the benefits and minimising the risks requires reliable and robust cybersecurity, underpinned by a strong research and translation system.
Trust is essential for growing and maintaining participation in the digital society. Organisations earn trust by acting in a trustworthy manner: building systems that are reliable and secure, treating people, their privacy and their data with respect, and providing credible and comprehensible information to help people understand how secure they are.
Resilience, the ability to function, adapt, grow, learn and transform under stress or in the face of shocks, will help organisations deliver systems that are reliable and secure. Resilient organisations can better protect their customers, provide more useful products and services, and earn people’s trust.
Research and innovation in industry and academia will continue to make important contributions to creating this resilient and trusted digital environment. Research can illuminate how best to build, assess and improve digital systems, integrating insights from different disciplines, sectors and around the globe. It can also generate advances to help cybersecurity keep up with the continued evolution of cyber risks.
Translation of innovative ideas and approaches from research will create a strong supply of reliable, proven solutions to difficult to predict cybersecurity risks. This is best achieved by maximising the diversity and number of innovations that see the light of day as products.
Policy, practice and research will all need to adapt. The recommendations made in this report seek to set up a trustworthy, self-improving and resilient digital environment that can thrive in the face of unanticipated threats, and earn the trust people place in it.
Innovation and research will be particularly important to the UK’s economy as it establishes a new relationship with the EU. Cybersecurity delivers important economic benefits, both by underpinning the digital foundations of UK business and trade and also through innovation that feeds directly into growth. The findings of this report will be relevant regardless of how the UK’s relationship to the EU changes.
Headline recommendations
● Trust: Governments must commit to preserving the robustness of encryption, including end-to-end encryption, and promoting its widespread use. Encryption is a foundational security technology that is needed to build user trust, improve security standards and fully realise the benefits of digital systems.
● Resilience: Government should commission an independent review of the UK’s future cybersecurity needs, focused on the institutional structures needed to support resilient and trustworthy digital systems in the medium and longer term. A self-improving, resilient digital environment will need to be guided and governed by institutions that are transparent, expert and have a clear and widely-understood remit.
● Research: A step change in cybersecurity research and practice should be pursued; it will require a new approach to research, focused on identifying ambitious high-level goals and enabling excellent researchers to pursue those ambitions. This would build on the UK's existing strengths in many aspects of cybersecurity research and ultimately help build a resilient and trusted digital sector based on excellent research and world-class expertise.
● Translation: The UK should promote a free and unencumbered flow of cybersecurity ideas from research to practical use and support approaches that have public benefits beyond their short term financial return. The unanticipated nature of future cyber threats means that a diverse set of cybersecurity ideas and approaches will be needed to build resilience and adaptivity. Many of the most valuable ideas will have broad security benefits for the public, beyond any direct financial returns.

“It’s the People That Drive It”: Motivating and Supporting Collaborative Data Use Practices in Three Teacher Education Programs

Thesis (Ph.D.)--University of Washington, 2016-08

Desenhos de estruturas químicas correlacionam-se com propriedades biológicas: MIA-QSAR

Descriptors in multivariate image analysis applied to quantitative structure-activity relationship (MIA-QSAR) are pixels of bidimensional images of chemical structures (drawings), which were used to model the trichomonicidal activities of a series of benzimidazole derivatives. The MIA-QSAR model showed good predictive ability, with r², q² and r val. ext.² of 0.853, 0.519 and 0.778, respectively, which are comparable to the best values obtained by CoMFA e CoMSIA for the same series. A MIA-based analysis was also performed by using images of alphabetic letters with the corresponding numeric ordering as dependent variables, but no correlation was found, supporting that MIA-QSAR is not arbitrary.

Torcidas organizadas e seus jovens torcedores : diversidades e normativas do torcer = Torcidas organizadas and their young supporters : diversities and normatives of supporting

Universidade Estadual de Campinas . Faculdade de Educação Física

Different coordination modes for disulfoxides towards diorganotin(IV) dichlorides. X-ray crystal structures of 1,2-cis-bis-(phenylsulfinyl)ethene (rac-,cis-cbpse) and adducts [{Ph2SnCl2(meso-bpse)}n] and [{n-Bu2SnCl2(pdtd)}2]

The reactions of meso-1,2-bis(phenylsulfinyl)ethane (meso-bpse) with Ph2SnCl2, 2-phenyl-1,3-dithiane trans-1-trans-3-dioxide (pdtd) with n-Bu2SnCl2 and 1,2-cis-bis-(phenylsulfinyl)ethene (rac-,cis-cbpse) with Ph2SnCl2, in 1:1 molar ratio, yielded [{Ph2SnCl2(meso-bpse)}n], [{n-Bu2SnCl2(pdtd)}2] and [{Ph2SnCl2(rac,cis-cbpse)}x] (x = 2 or n), respectively. All adducts were studied by IR, Mössbauer and 119Sn NMR spectroscopic methods, elemental analysis and single crystal X-ray diffractometry. The X-ray crystal structure of [{Ph2SnCl2(meso-bpse)}n] revealed the occurrence of infinite chains in which the tin(IV) atoms appear in a distorted octahedral geometry with Cl atoms in cis and Ph groups in trans positions. The X-ray crystal structure of [{n-Bu2SnCl2(pdtd)}2] revealed discrete centrosymmetric dimeric species in which the tin(IV) atoms possess a distorted octahedral geometry with bridging disulfoxides in cis and n-butyl moieties in trans positions. The spectroscopic data indicated that the adduct containing the rac,cis-cbpse ligand can be dimeric or polymeric. The X-ray structural analysis of the free rac-,cis-cbpse sulfoxide revealed that the crystals belong to the C2/c space group.