65 resultados para DRAGON’s topological descriptors
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In this paper, we introduce the concept of dynamic Morse decomposition for an action of a semigroup of homeomorphisms. Conley has shown in [5, Sec. 7] that the concepts of Morse decomposition and dynamic Morse decompositions are equivalent for flows in metric spaces. Here, we show that a Morse decomposition for an action of a semigroup of homeomorphisms of a compact topological space is a dynamic Morse decomposition. We also define Morse decompositions and dynamic Morse decompositions for control systems on manifolds. Under certain condition, we show that the concept of dynamic Morse decomposition for control system is equivalent to the concept of Morse decomposition.
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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
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The Topliss method was used to guide a synthetic path in support of drug discovery efforts toward the identification of potent antimycobacterial agents. Salicylic acid and its derivatives, p-chloro, p-methoxy, and m-chlorosalicylic acid, exemplify a series of synthetic compounds whose minimum inhibitory concentrations for a strain of Mycobacterium were determined and compared to those of the reference drug, p-aminosalicylic acid. Several physicochemical descriptors (including Hammett's sigma constant, ionization constant, dipole moment, Hansch constant, calculated partition coefficient, Sterimol-L and -B-4 and molecular volume) were considered to elucidate structure-activity relationships. Molecular electrostatic potential and molecular dipole moment maps were also calculated using the AM1 semi-empirical method. Among the new derivatives, m-chlorosalicylic acid showed the lowest minimum inhibitory concentration. The overall results suggest that both physicochemical properties and electronic features may influence the biological activity of this series of antimycobacterial agents and thus should be considered in designing new p-aminosalicylic acid analogs.
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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
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The potential energy surfaces at the singlet (s) and the triplet (t) electronic states associated with the gas-phase ion/molecule reactions of NbO3-, NbO5-, and NbO2(OH)(2)(-) with H2O and O-2 have been investigated by means of DFT calculations at the B3LYP level. An analysis of the results points out that the most favorable reactive channel comprises s-NbO3- reacting with H2O to give an ion-molecule complex s-NbO3(H2O)without a barrier. From this minima, an intramolecular hydrogen transfer takes place between the incoming water molecule and an oxygen atom of the NbO3- fragment to render the most stable minimum, s-NbO2(OH)(2)(-). This oxyhydroxide system reacts with O-2 along a barrierless process to obtain the triplet t-NbO4(OH)(2)(-)-A intermediate, and the crossing point, CP1, between s and t electronic states has been characterized. The next step is the hydrogen-transfer process between the oxygen atom of a hydroxyl group and the one adjacent oxygen atom to render a minimum with the two OH groups near each other, t-NbO4(OH)(2)(-)-B. From this point, the last hydrogen migration takes place, to obtain the product complex, t-NbO5(H2O)(-), that can be connected with the singlet separated products, s-NbO5- and H2O. Therefore, a second crossing point, CP2, has been localized. The nature of the chemical bonding of the key minima (NbO3-, NbO2(OH)(2)(-), NbO4(OH)(2)(-)-B, and NbO5-) in both electronic states of the reaction and an interaction with O-2 has been studied by topological analysis of Becke-Edgecombe electron-localization function (ELF) and atoms-in-molecules (AIM) methodology. The niobium-oxygen interactions are characterized as unshared-electron (ionic) interactions and some oxygen-oxygen interactions as protocovalent bonds.
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Geometric, thermodynamic and electronic properties of cluster neutrals NbxOy and cations NbxOy+ (x = 1-3; y = 2-5, 7, 8) have been characterized theoretically. A DFT calculation using a hybrid combination of B3LYP with contracted Huzinaga basis sets. Numerical results of the relative stabilities, ionization potentials and band gaps of different clusters are in agreement with experiment. Analysis of dissociation channels supports the more stable building blocks as formed by NbO2, NbO2+ NbO3 and NbO3+ stoichiometries. The net atomic charges suggest that oxygen donor molecules can interact more favorably on central niobium atoms of cluster cations, while the interaction with oxygen acceptor molecules is more favorable on the terminal oxygen atoms of neutral clusters. A topological analysis of the electron localization function gradient field indicates that the clusters may be described as having a strong ionic interaction between Nb and O atoms. Published by Elsevier B.V. B.V.
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The problem of a fermion subject to a convenient mixing of vector and scalar potentials in a two-dimensional space-time is mapped into a Sturm-Liouville problem. For a specific case which gives rise to an exactly solvable effective modified Poschl-Teller potential in the Sturm-Liouville problem, bound-state solutions are found. The behaviour of the upper and lower components of the Dirac spinor is discussed in detail and some unusual results are revealed. The Dirac delta potential as a limit of the modified Poschl-Teller potential is also discussed. The problem is also shown to be mapped into that of massless fermions subject to classical topological scalar and pseudoscalar potentials. Copyright (C) EPLA, 2007.
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Some years ago, Cho and Vilenkin, introduced a model which presents topological solutions, despite not having degenerate vacua as is usually expected. Here we present a new model with topological defects, connecting degenerate vacua but which in a certain limit recovers precisely the one proposed originally by Cho and Vilenkin. In other words, we found a kind of parent model for the so called vacuumless model. Then the idea is extended to a model recently introduced by Bazeia et al. Finally, we trace some comments the case of the Liouville model.
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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
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A Summary of different topological arrangements concerning a ZCS-PWM cell is presented, based on the analysis of its application in boost rectifying preregulators, controlled by the technique of instantaneous average values of input current, with the purpose of obtaining high-input-power-factor rectifier and high efficiency in single-phase applications in telecommunication systems. The main characteristics of each switching cell are described, providing conditions to establish a qualitative comparison among the structures. In addition, experimental results are presented for a prototype of the latest version of the ZCS-PWM boost rectifier, implemented for processing normal values of 1200 W output power and 400 V output average voltage, at 220 V Input RMS voltage and 50 kHz switching frequency.
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This paper proposes a methodology to achieve integrated planning and projects for secondary distribution circuits. The planning model is formulated as a mixed integer nonlinear programming problem (MINLP). In order to resolve this problem, a tabu search (TS) algorithm is used, with a neighborhood structure developed to explore the physical characteristics of specific geographies included in the planning and expansion of secondary networks, thus obtaining effective solutions as well as low operating costs and investments. The project stage of secondary circuits consists of calculating the mechanical efforts to determine the support structures of the primary and secondary distribution systems and determining the types of structures that should be used in the system according to topological and electrical parameters of the network and, therefore, accurately assessing the costs involved in the construction and/or reform of secondary systems. A constructive heuristic based on information of the electrical and topological conditions between the medium voltage and low voltage systems is used to connect the primary systems and secondary circuits. The results obtained from planning and design simulations of a real secondary system of electric energy distribution are presented.
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In this paper an efficient algorithm for probabilistic analysis of unbalanced three-phase weakly-meshed distribution systems is presented. This algorithm uses the technique of Two-Point Estimate Method for calculating the probabilistic behavior of the system random variables. Additionally, the deterministic analysis of the state variables is performed by means of a Compensation-Based Radial Load Flow (CBRLF). Such load flow efficiently exploits the topological characteristics of the network. To deal with distributed generation, a strategy to incorporate a simplified model of a generator in the CBRLF is proposed. Thus, depending on the type of control and generator operation conditions, the node with distributed generation can be modeled either as a PV or PQ node. To validate the efficiency of the proposed algorithm, the IEEE 37 bus test system is used. The probabilistic results are compared with those obtained using the Monte Carlo method.
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The terminological performance of the descriptors representing the Information Science domain in the SIBI/USP Controlled Vocabulary was evaluated in manual, automatic and semi-automatic indexing processes. It can be concluded that, in order to have a better performance (i.e., to adequately represent the content of the corpus), current Information Science descriptors of the SIBi/USP Controlled Vocabulary must be extended and put into context by means of terminological definitions so that information needs of users are fulfilled.