Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

The level of ab initio theory which is necessary to compute reliable values for the static and dynamic (hyper)polarizabilities of three medium size π-conjugated organic nonlinear optical (NLO) molecules is investigated. With the employment of field-induced coordinates in combination with a finite field procedure, the calculations were made possible. It is stated that to obtain reasonable values for the various individual contributions to the (hyper)polarizability, it is necessary to include electron correlation. Based on the results, the convergence of the usual perturbation treatment for vibrational anharmonicity was examined

Estimation of electronic coupling in π -stacked donor-bridge-acceptor systems: correction of the two-state model

Comparison of donor-acceptor electronic couplings calculated within two-state and three-state models suggests that the two-state treatment can provide unreliable estimates of Vda because of neglecting the multistate effects. We show that in most cases accurate values of the electronic coupling in a π stack, where donor and acceptor are separated by a bridging unit, can be obtained as Ṽ da = (E2 - E1) μ12 Rda + (2 E3 - E1 - E2) 2 μ13 μ23 Rda2, where E1, E2, and E3 are adiabatic energies of the ground, charge-transfer, and bridge states, respectively, μij is the transition dipole moments between the states i and j, and Rda is the distance between the planes of donor and acceptor. In this expression based on the generalized Mulliken-Hush approach, the first term corresponds to the coupling derived within a two-state model, whereas the second term is the superexchange correction accounting for the bridge effect. The formula is extended to bridges consisting of several subunits. The influence of the donor-acceptor energy mismatch on the excess charge distribution, adiabatic dipole and transition moments, and electronic couplings is examined. A diagnostic is developed to determine whether the two-state approach can be applied. Based on numerical results, we showed that the superexchange correction considerably improves estimates of the donor-acceptor coupling derived within a two-state approach. In most cases when the two-state scheme fails, the formula gives reliable results which are in good agreement (within 5%) with the data of the three-state generalized Mulliken-Hush model

Tribu tabú: parlem de sexe i afectivitat

Síntesi del procés d’elaboració del DVD adreçat a nois i noies adolescents per a treballar les qüestions sexuals i afectives en contextos educatius. Fa una anàlisi dels aspectes més rellevants, des d’una perspectiva educativa. El projecte neix de les pràctiques realitzades a l’Equip Municipal de Promoció de la Salut de l’Ajuntament de Girona, amb l’objectiu de ser utilitzat com a recurs didàctic

L’Horticultura com a eina educativa i terapèutica dins l’àmbit de l’Educació Social

Anàlisi de les característiques i dels beneficis que té l’hort en els àmbits terapèutic i educatiu. Es descriuen els àmbits de l’Educació social on s’utilitza l’horticultura com a eina socioeducativa i terapèutica. En aquest sentit es defineix quin és el paper de l’educador social i s’elabora una petita guia d’ús per als professionals que tinguin la intenció de portar a la pràctica aquesta eina

Estudi del comportament sísmic d'una estructura de formigó armat amb forjats de llosa massissa i dissipadors d'energia

Anàlisi de la resposta estructural d’un edifici d’oficines de formigó armat amb pilars i forjats de llosa massissa situat en una zona de sismicitat elevada segons diferents variants constructives. L’emplaçament teòric de l’obra és la ciutat de Granada, per tant, li serà d’aplicació la normativa española vigent. L’estudi es basa especialment en la Normativa Sismorresistent Espanyola (NCSE-02) i el Codi Tècnic de l’Edificació (CTE), entre d’altres

La Figura del pedagog/a dins l’àmbit de l’orientació professional

El treball pretén conèixer l’orientació professional d’una manera àmplia per tal d’analitzar quines són les competències professionals necessàries i fonamentals per tal d’exercir d’orientador/a professional. Es realitza una anàlisi sobre el perfil professional del pedagog/a que exerceix com orientador/a, alhora que realitza una reflexió partint de les competències professionals, que permet analitzar la figura del pedagog/a dins l’àmbit de l’orientació professional

La evaluación de la reducción de amenazas en el Parque Natural de la Zona Volcánica de la Garrotxa (Girona)

En este artículo se presenta la metodología y los resultados derivados de la aplicación de una adaptación del denominado modelo de evaluación de reducción de amenazas (Threat Reduction Assesment) en el Parque Natural de la Zona Volcánica de la Garrotxa (PNZVG). En definitiva, se pretende valorar la efectividad de la gestión a partir del grado de reducción de amenazas en el PNZVG. El estudio se realizó a partir de la elaboración de una evaluación externa e independiente, que ha contado a la vez con una estrecha colaboración de los órganos gestores y rectores del Parque, así como con una activa participación de distintos agentes sociales clave. Se concluye que, después de veinticinco años de existencia del Parque, muchas de las amenazas iniciales sólo se han reducido de forma modesta e incluso a partir del índice adaptado, considerado un enfoque más realista; con lo cual se llega a la preocupante conclusión de que algunas de las amenazas más importantes se han incrementado

[Ressenya del llibre Atlas mondial de l’eau : de l’eau pour tous? de David Blanchon]

Ressenya de la 2ªedició de l'obra 'Atlas mondial de l’eau : de l’eau pour tous?', de David Blanchon, publicada l'any 2009 per Édition Autrement sobre el recurs de l'aigua i la seva gestió

[Ressenya del llibre, Los regadíos históricos españoles: paisajes culturales, paisajes sostenibles, de Jorge Hermosilla (dir.)]

Ressenya de l'obra dirigida per Jorge Hermosilla i titulada "Los regadíos históricos españoles: paisajes culturales, paisajes sostenibles", publicada l'any 2010. Es trata d'un estudi realitzat per la Direcció General de l’Aigua, del Ministeri de Medi Ambient sobre els recs històrics espanyols des d’una perspectiva cultural. L’obra s’estructura en dues parts: la primera és una aproximació històrica dels conreus de regadiu espanyols i a la segona s'analitzen amb més detall una selecció de sistemes de rec històrics

Solució mental i solució motriu en la iniciació als esports col·lectius en l'Educació Primària

The adjustment of the teaching learning contents in Physical Education, requires of a rigorous analysis that permits to adjust them to the maximum with the educational needs of the student body. It has been approached an investigation study in the one which have intervened pupils, boys and girls, of two different populations, Girona and Madrid in order to prove and analyse the motor and mental components of the student body in the real situation of the game. The hypothesis that we have treated are:if it exists differences between the boys and girls of the educational levels studied in the motor and mental solution in the sports initiation, additionally, the differences that they can exist between the courses and what distance is verified between the study ages to approach a physical activity that implies an initial step to the hour of teaching the collective sports in the classes of Physical education. They have been employed three measure instruments: the first permits to analyse the mental solution without need of practice employing situation photographs of the real game with those which the pupils must choose to who to happen; the second is a pass test that permits to prove the technical dominance to use in a collective sport and the third is a real game situation that permits to put in manifesto the relationship between the mental behaviour and the motor of the pupil. This real game situation is ‘the game of ten pass’ (Blázquez,1986; Torres,1993). The results demonstrate that it do not exist differences between the two sexes in the study ages. In the case of the technical execution level, there is a considerable increase with the age and it is slightly greater in the kids that in the girls. In the case of the real game, we find ourselves with a great variability in the results and we cannot conclude that there are relative differences to the sex in none of the three courses. Respect at participation level during the game is confirmed that the pupils that more participate are not the pupils than more balls lose, what permits to guarantee the idea of the fact that it is convenient to use the real game practice as direct learning element. Finally, there is no a high correlation between the execution level measured in the test of technical execution and the decision execution during the game

Combined Analysis of the Short-Term Effects of Photochemical Air Pollutants on Mortality within the EMECAM Project

In recent years, some epidemiologic studies have attributed adverse effects of air pollutants on health not only to particles and sulfur dioxide but also to photochemical air pollutants (nitrogen dioxide and ozone). The effects are usually small, leading to some inconsistencies in the results of the studies. Furthermore, the different methodologic approaches of the studies used has made it difficult to derive generic conclusions. We provide here a quantitative summary of the short-term effects of photochemical air pollutants on mortality in seven Spanish cities involved in the EMECAM project, using generalized additive models from analyses of single and multiple pollutants. Nitrogen dioxide and ozone data were provided by seven EMECAM cities (Barcelona, Gijón, Huelva, Madrid, Oviedo, Seville, and Valencia). Mortality indicators included daily total mortality from all causes excluding external causes, daily cardiovascular mortality, and daily respiratory mortality. Individual estimates, obtained from city-specific generalized additive Poisson autoregressive models, were combined by means of fixed effects models and, if significant heterogeneity among local estimates was found, also by random effects models. Significant positive associations were found between daily mortality (all causes and cardiovascular) and NO2, once the rest of air pollutants were taken into account. A 10 μg/m3 increase in the 24-hr average 1-day NO2 level was associated with an increase in the daily number of deaths of 0.43% [95% confidence interval(CI), –0.003–0.86%] for all causes excluding external. In the case of significant relationships, relative risks for cause-specific mortality were nearly twice as much as that for total mortality for all the photochemical pollutants. Ozone was independently related only to cardiovascular daily mortality. No independent statistically significant relationship between photochemical air pollutants and respiratory mortality was found. The results in this study suggest that, given the present levels of photochemical pollutants, people living in Spanish cities are exposed to health risks derived from air pollution

Tracing the Origin and Spread of Agriculture in Europe

The origins of early farming and its spread to Europe have been the subject of major interest for some time. The main controversy today is over the nature of the Neolithic transition in Europe: the extent to which the spread was, for the most part, indigenous and animated by imitatio (cultural diffusion) or else was driven by an influx of dispersing populations (demic diffusion). We analyze the spatiotemporal dynamics of the transition using radiocarbon dates from 735 early Neolithic sites in Europe, the Near East, and Anatolia. We compute great-circle and shortest-path distances from each site to 35 possible agricultural centers of origin—ten are based on early sites in the Middle East and 25 are hypothetical locations set at 58 latitude/longitude intervals. We perform a linear fit of distance versus age (and vice versa) for each center. For certain centers, high correlation coefficients (R . 0.8) are obtained. This implies that a steady rate or speed is a good overall approximation for this historical development. The average rate of the Neolithic spread over Europe is 0.6–1.3 km/y (95% confidence interval). This is consistent with the prediction of demic diffusion(0.6–1.1 km/y). An interpolative map of correlation coefficients, obtained by using shortest-path distances, shows that the origins of agriculture were most likely to have occurred in the northern Levantine/Mesopotamian area

Planificació de la docència i semipresencialitat: reproduïm el model formatiu presencial quan planifiquem assignatures semipresencials?

L’objectiu d’aquest treball és mostrar una anàlisi de la planificació de la docència a la Universitat de Lleida a partir de l’estudi de les guies docents de diferents assignatures presencials, semipresencials i no presencials. L’objectiu era observar semblances i diferències en funció de la modalitat formativa. A partir del disseny d’una eina es va elaborar un registre que ens va permetre realitzar una comparativa sobre com el professorat planteja l’assignatura a nivell de metodologies, recursos, interacció i avaluació. Els resultats ens van mostrar una tendència a reproduir el model formatiu independentment de la modalitat formativa de l’assignatura

Measurement Quality in Indicators of Compositions: a Compositional Multitrait-Multimethod Approach

Compositional data, also called multiplicative ipsative data, are common in survey research instruments in areas such as time use, budget expenditure and social networks. Compositional data are usually expressed as proportions of a total, whose sum can only be 1. Owing to their constrained nature, statistical analysis in general, and estimation of measurement quality with a confirmatory factor analysis model for multitrait-multimethod (MTMM) designs in particular are challenging tasks. Compositional data are highly non-normal, as they range within the 0-1 interval. One component can only increase if some other(s) decrease, which results in spurious negative correlations among components which cannot be accounted for by the MTMM model parameters. In this article we show how researchers can use the correlated uniqueness model for MTMM designs in order to evaluate measurement quality of compositional indicators. We suggest using the additive log ratio transformation of the data, discuss several approaches to deal with zero components and explain how the interpretation of MTMM designs di ers from the application to standard unconstrained data. We show an illustration of the method on data of social network composition expressed in percentages of partner, family, friends and other members in which we conclude that the faceto-face collection mode is generally superior to the telephone mode, although primacy e ects are higher in the face-to-face mode. Compositions of strong ties (such as partner) are measured with higher quality than those of weaker ties (such as other network members)

PhD Students’ Research Group Social Capital in Two Countries: A Clustering Approach with Duocentred Network Measures

The article examines the structure of the collaboration networks of research groups where Slovenian and Spanish PhD students are pursuing their doctorate. The units of analysis are student-supervisor dyads. We use duocentred networks, a novel network structure appropriate for networks which are centred around a dyad. A cluster analysis reveals three typical clusters of research groups. Those which are large and belong to several institutions are labelled under a bridging social capital label. Those which are small, centred in a single institution but have high cohesion are labelled as bonding social capital. Those which are small and with low cohesion are called weak social capital groups. Academic performance of both PhD students and supervisors are highest in bridging groups and lowest in weak groups. Other variables are also found to differ according to the type of research group. At the end, some recommendations regarding academic and research policy are drawn