Habitação social em centros urbanos consolidados: análise dialógica desde o percurso do projeto ao uso social: São Paulo (Brasil) e Roma (Itália)

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Proposta teórico-interpretativa em sexualidade infantil: contribuição à educação sexual a partir da Grounded Theory

Pós-graduação em Educação Escolar - FCLAR

#descontent@mento: o que comunicam os protestos brasileiros de 2013

Pós-graduação em Comunicação - FAAC

Duração da qualidade de ovos estocados de poedeiras criadas no sistema “cage-free”

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Para além da heteronormatividade: uma análise dos eunucos representados por Estácio, Marcial e Suetônio (Roma, 80-121 d. C)

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Pb1-xCaxTiO3 solid solution (x=0.0, 0.25, 0.50, and 0.75): A theoretical and experimental approach

In this paper we report an experimental and theoretical study based on a periodic density functional investigation into selected compositions of Pb1-xCaxTiO3 (x=0.0, 0.25, 0.50, and 0.75). Based on our findings, we propose that the pseudocubic structure of these perovskites presents a long-range tendency for cubic symmetry, while the short-range displacements bring the solid solution to a tetragonal symmetry. The results are discussed in terms of x-ray diffraction, structural optimized parameters, Raman spectroscopy, band structure, density of states, Mulliken charge, and overlap population.

Reply to Comment on 'Pb1-xCaxTiO3 solid solution (x=0.0, 0.25, 0.50, and 0.75): A theoretical and experimental approach'

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

H-infinity control design for time-delay linear systems: a rational transfer function based approach

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Theoretical study on the molecular mechanism for the reaction of VO2+ with C2H4

The complex reaction between VO2+ ((1)A(1)/(3)A) and C2H4 (Ag-1(g)/(3)A(1)) to yield VO+ ((1)Delta/(3)Sigma) and CH3CHO ('A'/(3)A) has been studied by means of B3LYP/6-31G* and B3LYP/6-311G(2d,p) calculations. The structures of all reactants, products, intermediates, and transition structures of this reaction have been optimized and characterized at the fundamental singlet and first excited triplet electronic states. Crossing points are localized, and possible spin inversion processes are discussed by means of the intrinsic reaction coordinate approach. Relevant stationary points along the most favorable reaction pathways have been studied at the CCSD/6-311G(2d,p)//B3LYP/6-311G(2d,p) calculation level. The theoretical results allow the development of thermodynamic and kinetic arguments about the reaction pathways of the title process. In the singlet state, the first step is the barrierless obtention of a reactant complex associated with the formation of a V-C bond, while in the triplet state a three-membered ring addition complex with the V bonded to the two C atoms is obtained. Similar behavior is found in the exit channels: the product complexes can be formed from isolated products without barriers. The reactant and product complexes are the most stable stationary points in the singlet and triplet electronic states. From the singlet state reactant complex, two reaction pathways are posssible to reach the triplet state product complex. (i) A mechanism in which a hydrogen transfer process is the first and rate limiting step and the second step is an oxygen transfer between vanadium and carbon atoms with a concomitant change in the spin state. The crossing point between singlet and triplet spin states is not kinetically relevant because it takes place at a later stage occurring in the exit channel. (ii) A mechanism in which the first stage renders a four-membered ring between vanadyl cation and the ethylene fragment and an oxygencarbon bond is formed; on going from this minimum to the second transition structure, associated with a carbon-vanadium bond breaking process, the crossing point between singlet and triplet spin states is reached. The final step is the hydrogen transfer between both carbon atoms to yield the product complex. In this case the spin change opens a lower barrier pathway. The transition structures with larger values of relative energies for both reactive channels of VO2+ ((1)A(1)) + C2H4 (Ag-1) --> VO+ ((3)Sigma) + CH3CHO ((1)A') present similar energies, and the two reaction pathways can be considered as competitive.

Strutural and optical approach of CdS@ZnS core-shell system

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Modeling the dielectric response of lanthanum modified lead zirconate titanate ferroelectric ceramics-an approach to the phase transitions in relaxor ferroelectrics

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

The Approach To The Administrative Mapping In Knowledge Management For Portugal Libraries

In the study of theoretical trends in Administration, the management of information follows the development of theories of Administration; constant-adaptations are suffered. Information Science as Museums, Archives and Libraries, understands and concerns itself with the changes wrought in these endeavour of the knowledge society as new forms of communication and integration. They interact in ways such as to maximize access to information and facilitate improvement on their structural environment. The research aims at identifies the requirements and specifications of an information system for knowledge management in the public's library enviromnent and proposes to achieve a pre-defined structure for the implementation of administration management. The research is conducted with public's library of the metropolian region of the North's Portugal. In the improvement of systems theoretical administrative trends become management decisions and result in the ultimate success of the organization.

Quasiprobability distribution functions for periodic phase spaces: I. Theoretical aspects

An approach featuring s-parametrized quasiprobability distribution functions is developed for situations where a circular topology is observed. For such an approach, a suitable set of angle - angular momentum coherent states must be constructed in an appropriate fashion.

A path integral approach to the full Dicke model with dipole-dipole interaction

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

A discrete finite-dimensional phase space approach for the description of Fe8 magnetic clusters: Wigner and Husimi functions

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)