Estudo teórico das reações de hidrogênio e do monóxido de carbono sobre fases intermetálicas

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

Insight into the Effects of Fe Addition on the Local Structure and Electronic Properties of SrTiO3

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Oxygen Atom Transfer Reactions from Mimoun Complexes to Sulfides and Sulfoxides. A Bonding Evolution Theory Analysis

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Considerações sobre a atualidade da formação cultural/educacional: novos desafios para a pesquisa

This paper aims to draw some outlines of what I understand to be background for possible investigations that examine the cultural / educational problems in Brazil from the perspective of Critical Theory. Under the light of these outlines I intend to present two directions of research which are the main objectives of the research project I develop within the Department of Educational Psychology of College of Sciences and Letters of Unesp in Araraquara. In particular, it is necessary to understand the internal deformation that education suffers as a concrete substance of the teaching process in schools, which makes an empirical investigation how the cultural industry’s schemes become present in the “didactic pedagogical scene” necessary. On the other hand, the elucidation of this problem requires a theoretical investigation about the broader process of constitution of today’s subjectivity under the impact of that industry. Both goals set forth herein are intended to provide subsidies to make readings about new educational demands possible in Brazil.

A pesquisa teórica em psicanálise: das suas condições e possibilidades

This article is part of the methodological approach concerning theoretical investigation aspects, developed from the analysis of research in Psychoanalysis. Due to its peculiarities, research in Psychoanalysis raises issues and questions which advance far beyond the positivist conceptions which underline the dominant paradigm of our present day production of knowledge. Considering Psychoanalysis as the effect of the psychoanalitic act in itself, mainly when considering its theoretical scientific approach which must be part of a specific method, the following question is raised: what are the real possibilities of research in Psychoanalysis, specifically theoretic al research in Psychoanalysis? The article aims at articulating relevant issues concerning the field of Psychoanalysis and their relevant development for research in this field. To sum up, the article highlights issues concerning the role of the researcher as a necessary and decisive condition for any theoretical research in the field of Psychoanalysis.

Institucionalização precoce e o controle subjetivo na infância: cartografia de uma problemática contemporânea

This research was done by a theoretical investigation about the moment when a child starts to go to education places like a school before the obligatory age of usual education, here called Precocious Institutionalization, and the changings that it results at the productions of subjectivity, at the relationship between children and family, specially the maternity in the society. Using theory references of Foucault, Deleuze and Guattari, was done the analysis with the help of cartography. As a result, there is a kind of map of the way that the human subjectivity is produced by two different society strategies, the disciplinary society integrated with the control society using biopolitics inside the contemporary questions to increase capitalism system.

Relações entre tédio e trabalho na contemporaneidade

This study is a theoretical investigation which intends to discuss possible relationships between work and boredom based on notable authors and theories. Unlike modern industrial societies centered mainly in production, new societies are characterized by increased consumption. The meaningless work and non-productive and prospective consumption leads the subject to be only a digestive organ providing favorable conditions for the presence of boredom, a mode of subjectivation characterized by a status of unconcern for the world, i.e. a low-intensity lifestyle.

A lógica matemática da arte ornamental: uma relação de equivalência a partir da estrutura atômica dos cristais

Based in aesthetic relationship between concepts of content and form intends to establish an relationship of analogy between ornaments and crystals. With the objective of building an theoretical investigation of relating the dynamics that happens in the crystals´ atoms to the symmetrical intervals of the ornamental patterns, it tries to draw a reasoning line that is going from the ‘Idea’ of Plato and ‘poiésis’ of Aristotle, until Hegel's philosophical enlargement, that admits the aesthetics as a science of the art integrated in a metaphysical process. Inherent to this question intends, in interrelation terms between aesthetics and metaphysics, content as being intelligent beginning, energy, and form as primitive element, matter, in order to evidence the possibility to calculate the same present symmetries in the ornamental arts like in the nature.

Intense violet-blue photoluminescence in BaZrO3 powders: A theoretical and experimental investigation of structural order-disorder

Intense violet-blue photoluminescence (PL) emission at room temperature was verified in BaZrO3 (BZO) powders with structural order-disorder. Ab-initio calculations, ultraviolet-visible absorption spectroscopy and PL were performed. Theoretical results showed that the local disorder in the network-formed Zr clusters present an important role in the formation of hole-electron pair. The experimental data and theoretical results are in agreement, indicating that the PL emission in BZO powders can be related to the structural order-disorder degree in the lattice. (C) 2008 Elsevier B.V. All rights reserved.

Investigation of piezoelectricity in perovskite (LaFeO3): A theoretical study

In a previous report we studied theoretically the piezoelectric effect in barium titanate (BaTiO3) [O. Treu Filho, J.C. Pinheiro, R.T. Kondo, J. Mol. Struct. (THEOCHEM), 671 (2004) 71]. In this article we applied the Hartree-Fock (HF) theory in the investigation of piezoelectricity in LaFeO3. Initially, the generator coordinate HF (GCHF) method was used to build 22s14p, 30s19p13d, and 32s24p17d Gaussian basis sets for O(3p), Fe(D-5), and La(D-2) atoms. Then those basis sets were contracted to [7s6p], [13s8p6d], and [18s13p7d], respectively. The quality of the contracted basis sets in polyatomic calculations was evaluated through calculations of total and orbital energies (HOMO and HOMO-1) of (FeO1+)-Fe-2 and (LaO1+)-La-1. Finally, the contracted basis sets were supplemented with polarization and diffuse functions and used to investigate the piezoelectricity in LaFeO3. The calculated properties were dipole moment, total energy, and atomic charges and the analysis of those properties showed that covalent bonds constitute the electronic structure of [LaFCO3](2) fragment. Therefore, it is reasonable to believe that LaFeO3 does not present piezoelectric properties. (C) 2006 Elsevier B.V. All rights reserved.

Investigation on the structural properties in Er-doped PbTiO3 compounds: A correlation between experimental and theoretical results

The aim of this work is to investigate the structural properties of the (Pb1-xErx)TiO3 (PET) powders, with x varying from 0.01 to 0.08, prepared by the polymeric precursor method. Combined X-ray diffraction, Raman spectroscopy and ab initio calculation reveal a diffuse phase-transition of a tetragonal to a cubic phase. The crystalline models built allowed to calculate electronic properties and to analyze the behavior of the doping element in the structure of the material, which are consistent with the experimental results that indicate the beginning of phase-transition from tetragonal to cubic. (C) 2007 Elsevier B.V. All rights reserved.

A joint theoretical and kinetic investigation on the fragmentation of (N-halo)-2-amino cycloalkanecarboxylates

A combined theoretical and experimental study to elucidate the molecular mechanism for the Grob fragmentation of different (N-halo)-2-amino cyclocarboxylates with the nitrogen atom in exocyclic position: (N-Cl)-2-amino cyclopropanecarboxylate (1), (N-Cl)-2-amino cyclobutanecarboxylate (2), (N-Cl)-2-amino cyclopentanecarboxylate (3) and (N-Cl)-2-amino cyclohexanecarboxylate (4), and the corresponding acyclic compounds, (N-Cl)-2-amino isobutyric acid (A), (N-Cl)-2-amino butyric acid (B), has been carried out. The kinetics of decomposition for these compounds and related bromine derivatives were experimentally determined by conventional and stopped-flow UV spectrophotometry. The reaction products have been analyzed by GC and spectrophotometry. Theoretical analysis is based in the localization of stationary points (reactants and transition structures) on the potential energy surface. Calculations were carried out at B3LYP/6-31+G* and MP2/6-31+G* computing methods in the gas phase, while solvent effects have been included by means the self-consistent reaction field theory, PCM continuum model, at MP2/6-31+G* and MP4/6-31+G*//MP2/6-31+G* calculation levels. Based on both experimental and theoretical results, the different Grob fragmentation processes show a global synchronicity index close to 0.9, corresponding to a nearly concerted process. At the TSs, the N-Cl bond breaking is more advanced than the C-C cleavage process. An antiperiplanar configuration of these bonds is reached at the TSs, and this geometrical arrangement is the key factor governing the decomposition. In the case of 1 and 2 the ring strain prevents this spatial disposition, leading to a larger value of the activation barrier. Natural population analysis shows that the polarization of the N-Cl and C-C bonds along the bond-breaking process can be considered the driving force for the decomposition and that a negative charge flows from the carboxylate group to the chlorine atom to assist the reaction pathway. A comparison of theoretical and experimental results shows the relevance of calculation level and the inclusion of solvent effects for determining accurate unimolecular rate coefficients for the decomposition process. © 2002 Published by Elsevier Science B.V.

Fully Relativistic 4-Components DFT Investigation on Bonding and Dissociation Energy of HgO

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

Electrochemical and theoretical evaluation of the interaction between dna and amodiaquine: evidence of the guanine adduct formation

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

An investigation of metal oxides which are photoluminiscent at room temperature

Amorphous thin films, based on different network formers, were processed by a soft chemical process called the polymeric precursor method. The resultant amorphous metal oxides, displayed intense photoluminescence (PL) at room temperature. Heat treatment increases the PL intensity of these materials. Theoretical ab initio calculations are correlated with the observed experimental trends. (C) 2004 Elsevier B.V. All rights reserved.