Carola Mil�� i la felicitat de ser una dona : La teoria feminista de Maria Aur��lia Capmany en 'Feli��ment, jo s��c una dona'

Aquest treball presenta una an��lisi textual de l'obra de Maria Aur��lia Capmany 'Feli��ment, jo s��c una dona'. D'una banda, a trav��s d'una breu presentaci�� de l'autora fins al moment de la publicaci�� de l'obra i, d'una altra, d'una s��ntesi del feminisme a Catalunya, l'autora del treball ens apropa a les teories feministes que Capmany aboca en la seva novel��la, fet que representa un punt d'inflaci�� en la seva traject��ria novel��l��stica. L'an��lisi textual ens permet apropar-nos al concepte d'identitat femenina i a la seva construcci��, aix�� com relacionar-lo amb les teories feministes m��s recents.

Prevenzione dell'obesit�� attraverso un'educazione alimentare nell'infanzia : teoria e creazione di strumenti pedagogici concreti

L'ob��sit�� est un probl��me de sant�� qui augmente fortement dans tous les pays industrialis��s. L'ob��sit�� infantile suit la m��me tendance vers le haut. Ce travail traite de l'��ducation nutritionnelle adapt��e aux enfants de 8 �� 12 ans. Deux instruments p��dagogiques sont pr��sent��s : le premier consiste en un conte qui r��v��le l'importance de l'alimentation pour la sant��, le r��le que les diff��rents aliments jouent dans le corps et les r��gles pour avoir une alimentation ��quilibr��e; le deuxi��me est un jeu de soci��t�� dont le but est de composer des repas ��quilibr��s.

Modelagem Molecular: Uma Ferramenta para o Planejamento Racional de F��rmacos em Qu��mica Medicinal

The molecular basis of modern therapeutics consist in the modulation of cell function by the interaction of microbioactive molecules as drug cells macromolecules structures. Molecular modeling is a computational technique developed to access the chemical structure. This methodology, by means of the molecular similarity and complementary paradigm, is the basis for the computer-assisted drug design universally employed in pharmaceutical research laboratories to obtain more efficient, more selective, and safer drugs. In this work, we discuss some methods for molecular modeling and some approaches to evaluate new bioactive structures in development by our research group.

Walter Charleton (1620 - 1707) e sua Teoria At��mica

Several authors in the 17th century used the atomic hypothesis to explain observable phenomena. This paper analyzes some ideas about chemical transformation proposed by the English physician Walter Charleton. In Physiologia Epicuro-Gassendo-Charltoniana (London, 1654), Charleton examined philosophical aspects of the atomic theory, and suggested that the best explanation for all natural phenomena would be only in terms of atoms and their motions. Sometimes, however, he had to attribute to the atoms some kind of "internal virtue", to explain more complex properties of the matter. His idea of "element", and the little use of experimentation and quantification, also limited the range of Charleton's theory.

Liiketoimintastrategisten vaatimusten syntyminen ja niiden toteutumisen arviointi keskisuurten yritysten toiminnanohjausj��rjestelm��hankkeissa. Tapaustutkimus kolmesta teollisuusyrityksest�� ja aineistol��ht��inen teoria

Tietoj��rjestelmien strateginen kehitt��minen on ollut niin liike-el��m��n kiinnostuksen kuin akateemisen tutkimuksenkin kohteena jo pitk����n. Aihe on edelleen ajankohtainen, eik�� ajankohtaisuus osoita laantumisen merkkej��. Valtaosa tutkimuksesta on kohdistunut suuryrityksiin ja jonkin verran pk-yrityksiin yhten�� ryhm��n��. Tutkimus on kohdistunut aiheeseen tarkastelemalla onko tietoj��rjestelmien ja liiketoimintastrategian v��lill�� yhteytt��, ja jos, onko sill�� merkityst�� yrityksen menestykselle. T��m��n tutkimuksen tavoitteena oli pureutua syvemm��lle siihen tapaan, jolla yritys kytkee liiketoimintastrategiansa tietoj��rjestelm��hankintaan. Kohdetietoj��rjestelm��ksi tutkimuksessa valittiin toiminnanohjausj��rjestelm��t ja yrityskooksi keskisuuret yritykset. Toiminnanohjausj��rjestelm��n valintaa voidaan perustella sen kattavuudella yrityksen toiminnassa eri sidosryhmien suunnasta katsottaessa. Keskisuuret yritykset valittiin osittain sen vuoksi, koska niist�� ei ole paljoakaan omaa tutkimusta, osittain sen vuoksi, ett�� niiden luonne kehityspolun ep��jatkumokohdassa haluttiin nostaa esille. Tutkimuksen empiirinen osa pohjautuu kolmeen tutkimustapaukseen, kolmen keskisuuren yrityksen toiminnanohjaushankkeeseen. Tapausyritysten liiketoiminta- ja ITjohtoa haastateltiin, ja lis��ksi k��ytettiin kaikkea saataville ollutta kirjallista arkistoaineistoa. Tutkimuksen p����menetelm�� oli Grounded Theory (GT). Tutkimustavassa ei, poiketen useista muista laadullisista tutkimustavoista, ole ennalta m����r��tty�� viitekehyst��, vaan tutkimus l��htee liikkeelle ns. puhtaalta p��yd��lt�� ilman esioletuksia luoden tutkimusprosessin kuluessa uutta teoriaa. Tutkimustavan etuna voidaan pit���� ennakkoluulottomuutta. Aikaisemman tutkimuksen rooli t��ss�� tutkimuksessa oli ensinn��kin kartoittaa tutkimusaluetta ja olla johdantona tutkimukselle, toisaalta tuloksia vertailtiin aikaisempaan tutkimukseen. Tutkimusaineisto analysoitiin tarkasti. Ensin aineisto k��ytiin l��pi koodaamalla se aineistosta esille nousseiden k��sitteiden alle. Seuraavaksi saatu tulos luokiteltiin aineistosta nousseisiin luokkiin sek�� muodostettiin k��sitteiden ja luokkien v��liset yhteydet. Lopuksi muodostumassa oleva teoria konkretisoitiin 18 hypoteesin ja hypoteesit yhdist��v��n mallin avulla. Tutkimuksessa saatiin uutta tietoa siit��, miten vaatimusprosessi etenee ja miten keskisuuren yrityksen ominaispiirteet vaikuttavat vaatimusprosessiin. Lis��ksi saatiin uutta tietoa siit��, mitk�� ovat kriittisi�� menestystekij��it�� keskisuuren yrityksen toiminnanohjaushankkeessa. Keskisuuretyritykset n��ytt��v��t t��m��n tutkimuksen aineiston perusteella osaavan asettaa vaatimuksia toiminnanohjausj��rjestelm��lle liiketoimintastrategian, prosessikuvausten ja toiminnanohjausj��rjestelmien tarjoamien mahdollisuuksien suunnista. Vaatimusten toteutumisenarviointi on keskisuurilla yrityksill�� ep��systemaattista, kuten aikaisemmassa tutkimuksessa on todettu olevan my��s suurilla yrityksill��. Resurssivaje vaikeuttaa toiminnanohjausj��rjestelm��n liiketoimintastrategisten vaatimusten toteutumista. Tutkimusaineiston perusteella voidaan p����tell��, ett�� keskisuurissa yrityksiss�� ��� huolimatta siit��, ett�� niiss�� on olemassa prosessikuvaukset ��� ei ole varsinaista prosessiajattelua tai prosessijohtamista. Keskisuuret yritykset eiv��t t��m��n tutkimuksen aineiston perusteella n��yt�� muodostavan poikkeusta, vaan mittariston k��ytt�� on ep��kyps����, eik�� mittaristoa pystyt�� hy��dynt��m����n tietoj��rjestelm��hankkeen tukena. Tulosten pohjalta voidaan arvioida, ett�� strategisen johtamisen komponentit ovat keskisuuressa yrityksess�� toisistaan irrallisia. Vaikka toiminnanohjaushankkeen vaatimuksia asetettaessa liiketoimintastrategia on vahvasti mukana, j���� vaatimuksenasettelu karkealle tasolle, eik�� konkretisoidu prosesseihin ja mittarointiin. Sen seurauksena toiminnanohjausj��rjestelm��st�� ei saada kaikkea sit�� hy��ty�� ja tukea liiketoimintastrategialle, mik�� olisi mahdollista. Tutkimuksessa tuli my��s esille resurssi- ja osaamispuutteen haittavaikutuksia keskisuurten yritysten toiminnanohjaushankkeiden vaatimusprosessissa. Puutteet yhdistettyn�� hajallaan oleviin strategisen johtamisen komponentteihin muodostavat yhdess�� vaikean l��ht��kohdan strategiselle toiminnanohjaushankkeelle.

Qu��mica org��nica experimental: integra����o de teoria, experimento e an��lise

A new approach for teaching in basic experimental organic chemistry is presented. Experimental work goes on parallel to theoretical lectures leading to an immediate application of theoretical concepts transmitted therein. One day/week is dedicated exclusively to the organic laboratory. Reactions are proposed as problems to be solved; the student has to deduce the structure of the product on the basis of his observations, the analytical data and his mechanistical knowledge. 70 different experiments, divided in 7 thematical chapters, are presented. All experiments require the analysis and discussion of 1H and 13C NMR, IR and UV spectra. Additional questions about each reaction have to be answered by the student in his written report. Laboratory safety is garanteed by the exclusion or substitution of hazardous and toxic reagents. Microscale preparations are adopted in most cases to lower the cost of materials and the amount of waste. Recycling of many reaction products as starting materials in other experiments reduces the need for commercial reagents and allows the execution of longer reaction sequences. Only unexpensive standard laboratory equipment and simple glassware are required. All experiments include instructions for the save treatment or disposal of chemical waste.

Elementos da din��mica qu��mica ao n��vel da teoria variacional do estado de transi����o com corre����es interpoladas

In this article are presented some fundamental elements of the conventional and of the variational transition state theories which are needed to carried out calculations of semi-classical chemical dynamics. Some important bottlenecks in building reliable potential energy surfaces using electronic structure calculations are also discussed. It is put emphasis on the methodology of the variational transition state theory with interpolated corrections (VTST-IC), and its application in the calculations of the rate constants and of the kinetic isotope effect (KIE) of CH4 + Cl <FONT FACE="Symbol">��</font> CH3 + HCl reaction.

Planejamento racional de f��rmacos baseado em produtos naturais

In the area of drug discovery, natural products represent a myriad of templates for new lead discovery. It is, however, most unlikely that the bioactive principle itself shall become a drug; it is much more likely that a medicinal chemistry project needs to be initiated as soon the potency or selectivity or specificity of the new natural product candidate has been disclosed. Brazil has an enormous biodiversity where just a few has been disclosed. Nevertheless, it urges to initiate a joint collaboration in order to circumvent a major breakdown linking between natural products and medicinal chemistry in this country. This paper is intended to encourage people to follow up one of the most pushing forward enterprise that needs to be settled: the pharmaceutical industry.

Estudo da adsor����o de hidrog��nio e sulfeto na superf��cie de pal��dio: aspectos experimentais (eletroqu��mica) e te��ricos (ab initio e Teoria do Funcional da Densidade)

The adsorption of H and S2- species on Pd (100) has been studied with ab initio, density-functional calculations and electrochemical methods. A cluster of five Pd atoms with a frozen geometry described the surface. The computational calculations were performed through the GAUSSIAN94 program, and the basis functions adapted to a pseudo-potential obtained by using the Generator Coordinate Method adapted to the this program. Using the cyclic voltammetry technique through a Model 283 Potentiostat/Galvanostat E.G.&G-PAR obtained the electrochemical results. The calculated chemisorption geometry has a Pd-H distance of 1.55��, and the potential energy surface was calculated using the Becke3P86//(GCM/DFT/SBK) methodology. The adsorption of S2- ions on Pd surface obtained both through comparison between the experimental and theoretical results, at MP2 level, suggest a S2- absorption into the metallic cluster. The produced Pd-(S2-) system was show to be very stable under the employed experimental conditions. The paper has shows the powerful aid of computational methods to interpret adsorption experimental data.

��ndices de reatividade qu��mica a partir da teoria do funcional de densidade: formalismo e perspectivas

The fundaments of the modern Density Functional Theory (DFT), its basic theorems, principles and methodology are presented. This review also discuss important and widely used concepts in chemistry but that had not been precisely defined until the development of the DFT. These concepts were proposed and used from an empirical base, but now their precise definition are well established in the DFT formalism. Concepts such as chemical potential (electronegativity), hardness, softness and Fukui function are presented and their consequences to the understanding of chemical reactivity are discussed.

Estrat��gia de simplifica����o molecular no planejamento racional de f��rmacos: a descoberta de novo agente cardioativo

In this article are described examples of the successful use of molecular simplification strategy in the discovery of new drugs from bioactive natural products and synthetic compounds. The discovery of a new cardiotonic derivative (37, 2-thienylidene-3,4-methylenedioxybenzoylhydrazine; LASSBio-294), efficiently synthesized from Brazilian natural product and structurally designed by molecular simplification of active pyridazinone compounds reported in the literature, is described. A brief description of the pharmacological profile of this new cardiotonic lead-compound, belonging to the N-acylhydrazone (NAH) class, is also reported herein.

Qu��mica Medicinal: 25 anos de planejamento racional de f��rmacos

The Sociedade Brasileira de Qu��mica is commemorating its 25th anniversary, and this paper is intended to draw an overview of the Brazilian Medicinal Chemistry over all these years. In 1977 Brazil had almost no activities at all in the field, albeit many efforts were already on the way for encouraging Brazilian Scientists to enter the area. Among many different endeavours to help medicinal chemists to fulfil their proposals and the establishment of an on-going research with the help of networks, the Sociedade Brasileira de Qu��mica created, in 1991, its own Division on Structure and Activity Relationship, which became the Division of Medicinal Chemistry, in 1997.

C��lculo ab initio de intensidades Raman din��micas utilizando a teoria da resposta linear

In this paper a methodology for the computation of Raman scattering cross-sections and depolarization ratios within the Placzek Polarizability Theory is described. The polarizability gradients are derived from the values of the dynamic polarizabilities computed at the excitation frequencies using ab initio Linear Response Theory. A sample application of the computational program, at the HF, MP2 and CCSD levels of theory, is presented for H2O and NH3. The results show that high correlated levels of theory are needed to achieve good agreement with experimental data.

A escolha da faixa espectral no uso combinado de m��todos espectrosc��picos e quimiom��tricos

A method is presented for the choice of spectral regions when absorption measurements are coupled to chemometric tools to perform quantitative analyses. The method is based on the spectral distribution of the relative standard deviation of concentration (s c/c). It has been applied to the development of PLS-FTNIR calibration models for the determination of density and MON of gasoline, and ethanol content and density of ethanol fuel. The new method was also compared with the correlation (R��) method and has proved to generate PLS calibration models that present better accuracy and precision than those based on R��.