995 resultados para Indexing structures
Resumo:
HeI photoelectron spectra of 1:1 electron donor-acceptor complexes are discussed in the light of molecular orbital calculations. The complexes discussed include those formed by BH3, BF3 and SO2. Some systematics have been found in the ionization energy shifts of the complexes compared to the free components and these are related to the strength of the donor-acceptor bond. Hel spectra of hydrogen bonded complexes are discussed in comparison with results from MO calculations. Limitations of such studies as well as scope for further investigations are indicated.
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Protein structure validation is an important step in computational modeling and structure determination. Stereochemical assessment of protein structures examine internal parameters such as bond lengths and Ramachandran (phi, psi) angles. Gross structure prediction methods such as inverse folding procedure and structure determination especially at low resolution can sometimes give rise to models that are incorrect due to assignment of misfolds or mistracing of electron density maps. Such errors are not reflected as strain in internal parameters. HARMONY is a procedure that examines the compatibility between the sequence and the structure of a protein by assigning scores to individual residues and their amino acid exchange patterns after considering their local environments. Local environments are described by the backbone conformation, solvent accessibility and hydrogen bonding patterns. We are now providing HARMONY through a web server such that users can submit their protein structure files and, if required, the alignment of homologous sequences. Scores are mapped on the structure for subsequent examination that is useful to also recognize regions of possible local errors in protein structures. HARMONY server is located at http://caps.ncbs.res.in/harmony/
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The high-temperature polymorphs of two photocatalytic materials, BiNbO4 and BiTaO4 were synthesized by the ceramic method. The crystal structures of these materials were determined by single-crystal X-ray diffraction. BiNbO4 and BiTaO4 crystallize into the triclinic system P (1) over bar (No. 2), with a = 5.5376(4) angstrom, b = 7.6184(3) angstrom, c = 7.9324(36) angstrom, alpha = 102.565(3)degrees, beta = 90.143(2)degrees, gamma = 92.788 (4)degrees, V = 326.21 (5) angstrom(3). Z = 4 and a = 5.931(1) angstrom, b = 7.672(2) angstrom, c = 7.786(2) angstrom, alpha = 102.94 (3)degrees, beta = 90.04(3)degrees gamma = 93.53(3)degrees, V = 344.59(1) angstrom(3) and Z = 4, respectively. The structures along the c-axis, consist of layers of [Bi2O2] units separated by puckered sheets of (Nb/Ta)O-6 octahedra. Photocatalytic studies on the degradation of dyes indicate selectivity of BiNbO4 towards aromatics containing quinonic and azo functional groups
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Conventional three-dimensional isoparametric elements are susceptible to problems of locking when used to model plate/shell geometries or when the meshes are distorted etc. Hybrid elements that are based on a two-field variational formulation are immune to most of these problems, and hence can be used to efficiently model both "chunky" three-dimensional and plate/shell type structures. Thus, only one type of element can be used to model "all" types of structures, and also allows us to use a standard dual algorithm for carrying out the topology optimization of the structure. We also address the issue of manufacturability of the designs.
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Mainstream research on management generally continues to ignore gender relations. Even so, over recent years there has been a major growth of international research on gender relations in organizations. Yet, most of this has focused on gender relations in lower or middle levels rather than at the apex of the organization. This book draws on research on gender policies, structures and practices of management in large Finnish corporations. It builds on earlier survey work of gender policies in the 100 largest corporations in Finland, to examine, through qualitative interviews, more detailed gendered processes in seven selected corporations. These represent corporations that are ‘relatively active’, ‘moderately active’, and ‘not active’ in relation to gender equality. Key issues include contrasts between formal policies and organizational practices; different corporate contexts and individual managers’ views; definition and scope of gender policy; and the relation of gender policies and diversity policy. This focus on gender policies is understood and located within organizational structures, most obviously gendered corporate hierarchies. Important structures include national context in relation to transnationalization, relations of headquarters and subsidiaries, and interrelations of management, policy development and policy implementation. Gender relations in practice and gender practices are considered in more detail. These women and men managers operate at the intersections of gendered transnational managerial work, careers and family-type relations, including marriage and children, or lack thereof. Women and men managers may be part of the same management levels or management teams, but have totally different family-type situations and gendered experiences. Interconnections of management, domestic life and transnationalizations are intensely gendered matters. The debate on the public/private continues to be important for both gender relations and organizational relations, but complicated through transnationalizations. The modern transnational corporation is considered in terms of gender divisions and gender power, with particular reference to top management. The concluding discussion notes implications for research and policy.
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Mononuclear, binuclear and trinuclear silver(l) complexes were obtained unexpectedly while probing the reactivity of diphosphazane ligands of the type X2PN(Pr-i)PXY towards the ruthenium-based precursor Ru(bipy)(2)Cl-2 center dot 2H(2)O, in the presence of a silver salt as a chloride scavenger. Subsequently, the reactions of AgX [X = Cl, NO3 or CF3SO3] with Ph2PN(R)PPh(Y) [R = H, Y = Ph; R = Pr-i, Y = Ph or OC6H3Me2-2,6] in a 1: 1 or 1:2 molar ratio have been investigated. Mononuclear or binuclear Ag(I) complexes containing either chelating or bridging diphosphazane ligands are obtained. Trinuclear silver(l) complexes are accessible by the treatment of diphosphazane ligands, Ph2PN(R)PPh2 [R = H, Pr-i] with AgCl using piperidine as the solvent. In the presence of a suitable chloride donor species, the mononuclear and binuclear complexes of Ph2PN(Pr-i)PPh2 are transformed slowly to the trinuclear complex [Ag-3(mu-Cl)(2){Ph2PN(Pr-i)PPh2}(3)]X, over a period 20 h. The structures of representative complexes have been confirmed by X-ray crystallography and the salient structural features are discussed
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Energy loss spectra of superconducting YBa2Cu3O6.9' Bi1.5Pb0.5Ca2.5Sr1.5Cu3O10+δ and Tl2CaBa2Cu3O8 obtained at primary electron energies in the 170–310 eV range show features reflecting the commonalities in their electronic structures. The relative intensity of the plasmon peak shows a marked drop across the transition temperature. Secondary electron emission spectra of the cuprates also reveal some features of the electronic structure.
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Single crystals of a symmetrically substituted molecule, 1,3,5-triazine-2,4,6-triaminehexaacetic acid, (TTHA) and its Ca2+ salt have been synthesized, the analysis of which reveals the existence of novel channel type cavities and helical packing organizations in the crystals.
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The problem of time variant reliability analysis of existing structures subjected to stationary random dynamic excitations is considered. The study assumes that samples of dynamic response of the structure, under the action of external excitations, have been measured at a set of sparse points on the structure. The utilization of these measurements m in updating reliability models, postulated prior to making any measurements, is considered. This is achieved by using dynamic state estimation methods which combine results from Markov process theory and Bayes' theorem. The uncertainties present in measurements as well as in the postulated model for the structural behaviour are accounted for. The samples of external excitations are taken to emanate from known stochastic models and allowance is made for ability (or lack of it) to measure the applied excitations. The future reliability of the structure is modeled using expected structural response conditioned on all the measurements made. This expected response is shown to have a time varying mean and a random component that can be treated as being weakly stationary. For linear systems, an approximate analytical solution for the problem of reliability model updating is obtained by combining theories of discrete Kalman filter and level crossing statistics. For the case of nonlinear systems, the problem is tackled by combining particle filtering strategies with data based extreme value analysis. In all these studies, the governing stochastic differential equations are discretized using the strong forms of Ito-Taylor's discretization schemes. The possibility of using conditional simulation strategies, when applied external actions are measured, is also considered. The proposed procedures are exemplifiedmby considering the reliability analysis of a few low-dimensional dynamical systems based on synthetically generated measurement data. The performance of the procedures developed is also assessed based on a limited amount of pertinent Monte Carlo simulations. (C) 2010 Elsevier Ltd. All rights reserved.
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Superconductivity in LnBa2Cu3O7 − δ with Ln = Nd, Eu, Gdand Dy has been investigated as a function of δ, closely following the accompanying changes in crystal structure. Orthorhombic GdBa2Cu3O7 − δ and DyBa2Cu3O7 − δ show a Tc of ≈ 90 K up to δ = 0.2 and a lower Tc plateau (40–50 K) in the δ range 02 to 0.4, similar to that found in YBa2Cu3O7 − δ. The orthorhombic structure II in the lower Tc regions is different from the structure I in the 90 K Tc (low δ) region. The unit cell parameters of the orthorhombic I structure in the high Tc region bear the relationship of a a ≠ b not, vert, similar c/3. This relationship is not seen in the low Tc plateau. The low Tc plateau region does not distinctly manifest itself in NdBa2Cu3O7 − δ just as in LaBa2Cu3O7 − δ.