A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules

An analytic method to evaluate nuclear contributions to electrical properties of polyatomic molecules is presented. Such contributions control changes induced by an electric field on equilibrium geometry (nuclear relaxation contribution) and vibrational motion (vibrational contribution) of a molecular system. Expressions to compute the nuclear contributions have been derived from a power series expansion of the potential energy. These contributions to the electrical properties are given in terms of energy derivatives with respect to normal coordinates, electric field intensity or both. Only one calculation of such derivatives at the field-free equilibrium geometry is required. To show the useful efficiency of the analytical evaluation of electrical properties (the so-called AEEP method), results for calculations on water and pyridine at the SCF/TZ2P and the MP2/TZ2P levels of theory are reported. The results obtained are compared with previous theoretical calculations and with experimental values

Virtualización y cloud computing en la PYME

El presente documento introduce a las pequeñas y medianas empresas en el mundo de la virtualización y el cloud computing. Partiendo de la presentación de ambas tecnologías, se recorren las diferentes fases por las que atraviesa un proyecto tecnológico consistente en la instalación de una plataforma virtualizada que alberga los sistemas informáticos básicos en una PYME.

Critical thoughts on computing atom condensed Fukui functions

Different procedures to obtain atom condensed Fukui functions are described. It is shown how the resulting values may differ depending on the exact approach to atom condensed Fukui functions. The condensed Fukui function can be computed using either the fragment of molecular response approach or the response of molecular fragment approach. The two approaches are nonequivalent; only the latter approach corresponds in general with a population difference expression. The Mulliken approach does not depend on the approach taken but has some computational drawbacks. The different resulting expressions are tested for a wide set of molecules. In practice one must make seemingly arbitrary choices about how to compute condensed Fukui functions, which suggests questioning the role of these indicators in conceptual density-functional theory

The Determinants of Urban (Un)employment Duration: Evidence from Barcelona

This paper analyses the likelihood of leaving and joining employment in an urban area. Estimates show that individual, firm, regulatory and macroeconomic factors a ffect urban (un)employment duration in di fferent degrees. Also, national and urban (un)employment seem to share a common baseline hazard and similar macroeconomic and regulatory drivers. Individual characteristics are the only source of di fference we can identify between national and urban (un)employment duration. Keywords: Duration Models, Urban (Un)employment. JEL Classi fication: J64, R23.

Association between GIS-based exposure to urban air pollution during pregnancy and birth weight in the INMA Sabadell Cohort

Background: There is growing evidence that traffic-related air pollution reduces birth weight. Improving exposure assessment is a key issue to advance in this research area.Objective: We investigated the effect of prenatal exposure to traffic-related air pollution via geographic information system (GIS) models on birth weight in 570 newborns from the INMA (Environment and Childhood) Sabadell cohort.Methods: We estimated pregnancy and trimester-specific exposures to nitrogen dioxide and aromatic hydrocarbons [benzene, toluene, ethylbenzene, m/p-xylene, and o-xylene (BTEX)] by using temporally adjusted land-use regression (LUR) models. We built models for NO2 and BTEX using four and three 1-week measurement campaigns, respectively, at 57 locations. We assessed the relationship between prenatal air pollution exposure and birth weight with linear regression models. We performed sensitivity analyses considering time spent at home and time spent in nonresidential outdoor environments during pregnancy.Results: In the overall cohort, neither NO2 nor BTEX exposure was significantly associated with birth weight in any of the exposure periods. When considering only women who spent < 2 hr/day in nonresidential outdoor environments, the estimated reductions in birth weight associated with an interquartile range increase in BTEX exposure levels were 77 g [95% confidence interval (CI), 7–146 g] and 102 g (95% CI, 28–176 g) for exposures during the whole pregnancy and the second trimester, respectively. The effects of NO2 exposure were less clear in this subset.Conclusions: The association of BTEX with reduced birth weight underscores the negative role of vehicle exhaust pollutants in reproductive health. Time–activity patterns during pregnancy complement GIS-based models in exposure assessment.

Quantifying urban attractiveness from the distribution and density of digital footprints

In the past, sensors networks in cities have been limited to fixed sensors, embedded in particular locations, under centralised control. Today, new applications can leverage wireless devices and use them as sensors to create aggregated information. In this paper, we show that the emerging patterns unveiled through the analysis of large sets of aggregated digital footprints can provide novel insights into how people experience the city and into some of the drivers behind these emerging patterns. We particularly explore the capacity to quantify the evolution of the attractiveness of urban space with a case study of in the area of the New York City Waterfalls, a public art project of four man-made waterfalls rising from the New York Harbor. Methods to study the impact of an event of this nature are traditionally based on the collection of static information such as surveys and ticket-based people counts, which allow to generate estimates about visitors’ presence in specific areas over time. In contrast, our contribution makes use of the dynamic data that visitors generate, such as the density and distribution of aggregate phone calls and photos taken in different areas of interest and over time. Our analysis provides novel ways to quantify the impact of a public event on the distribution of visitors and on the evolution of the attractiveness of the points of interest in proximity. This information has potential uses for local authorities, researchers, as well as service providers such as mobile network operators.

Applying recommendations to aligncompetences, methodology and assessment in Telematics, Computing and Electronic Engineering courses

The alignment between competences, teaching-learning methodologies and assessment is a key element of the European Higher Education Area. This paper presents the efforts carried out by six Telematics, Computer Science and Electronic Engineering Education teachers towards achieving this alignment in their subjects. In a joint work with pedagogues, a set of recommended actions were identified. A selection of these actions were applied and evaluated in the six subjects. The cross-analysis of the results indicate that the actions allow students to better understand the methodologies and assessment planned for the subjects, facilitate (self-) regulation and increase students’ involvement in the subjects.

@neurIST infrastructure for advanced disease management through integration of heterogeneous data, computing, and complex processing services

The increasing volume of data describing humandisease processes and the growing complexity of understanding, managing, and sharing such data presents a huge challenge for clinicians and medical researchers. This paper presents the@neurIST system, which provides an infrastructure for biomedical research while aiding clinical care, by bringing together heterogeneous data and complex processing and computing services. Although @neurIST targets the investigation and treatment of cerebral aneurysms, the system’s architecture is generic enough that it could be adapted to the treatment of other diseases.Innovations in @neurIST include confining the patient data pertaining to aneurysms inside a single environment that offers cliniciansthe tools to analyze and interpret patient data and make use of knowledge-based guidance in planning their treatment. Medicalresearchers gain access to a critical mass of aneurysm related data due to the system’s ability to federate distributed informationsources. A semantically mediated grid infrastructure ensures that both clinicians and researchers are able to seamlessly access andwork on data that is distributed across multiple sites in a secure way in addition to providing computing resources on demand forperforming computationally intensive simulations for treatment planning and research.

Computing infinite plans for LTL goals using a classical planner

Classical planning has been notably successful in synthesizing finite plans to achieve states where propositional goals hold. In the last few years, classical planning has also been extended to incorporate temporally extended goals, expressed in temporal logics such as LTL, to impose restrictions on the state sequences generated by finite plans. In this work, we take the next step and consider the computation of infinite plans for achieving arbitrary LTL goals. We show that infinite plans can also be obtained efficiently by calling a classical planner once over a classical planning encoding that represents and extends the composition of the planningdomain and the B¨uchi automaton representingthe goal. This compilation scheme has been implemented and a number of experiments are reported.

Urban mobilities: the anglo-catalan production of the Barcelona model

The aim of the project was to gauge the extent to which the so-called ‘Barcelona Model’ of urban transformation has been ‘exported’ to Britain and whether Barcelona has learned from British cities. We engage with the literature on successive British governments’ strategies for cities, focused on collecting data on contemporary policy initiatives and debates in the UK, did interviews in Manchester, London Barcelona and participated in the official visit of Leeds to Barcelona in March. Our research findings to date suggest that there is a good deal of mobility and interaction between Barcelona and the UK. However, it is by no means certain that this has resulted in definite instances of policy transfer. While the ‘Barcelona model’ has indeed featured in oficial discourse on urban regeneration in the UK, it does not appear to be the preferred best practice ‘model’ – other North American and European cities figure discursively as much, if not more. Where Barcelona does feature in official discourse, it is usually as an example of good design and an appealing urban aesthetic, rather than in terms of economic or social policy best practice. Our research suggests that the Barcelona model is seen as non-transferable to the UK due to the relatively more centralised governance structure therein.In contrast, evidence collected suggests that the Barcelona model is not influenced by UK British cities experiences but there is small evidence of being influenced by UK-based professionals.

Implementing interactive computing in an object-oriented environment

Statistical computing when input/output is driven by a Graphical User Interface is considered. A proposal is made for automatic control ofcomputational flow to ensure that only strictly required computationsare actually carried on. The computational flow is modeled by a directed graph for implementation in any object-oriented programming language with symbolic manipulation capabilities. A complete implementation example is presented to compute and display frequency based piecewise linear density estimators such as histograms or frequency polygons.

Computing congruences of modular forms and Galois representations modulo prime powers

This article starts a computational study of congruences of modular forms and modular Galoisrepresentations modulo prime powers. Algorithms are described that compute the maximum integermodulo which two monic coprime integral polynomials have a root in common in a sensethat is defined. These techniques are applied to the study of congruences of modular forms andmodular Galois representations modulo prime powers. Finally, some computational results withimplications on the (non-)liftability of modular forms modulo prime powers and possible generalisationsof level raising are presented.

Increasing political returns and rural-urban migrations

This paper analyzes the different equilibria in rural-urban migrationsand political redistribution that result from the interaction betweenincreasing political returns, the distribution of land, and creditmarket imperfections. Governments that put a special weight on thewelfare of urban workers when setting agricultural prices generate apolitical externality in the urban sector, giving peasants anincentive to migrate in anticipation of policy determination. Ifcredit markets are imperfect, land ownership confers higherproductivity to peasants, who require large price changes to migrate.In this context, land inequality would lead to large migrations and tolarge policy change, while an egalitarian land distribution would leadto no migration and to a small policy change. This interaction shedslight on the contrasting experience of Latin America and East Asia atthe outset of World War II.

Globalization and culture shaping the gender gap: A comparative analysis of urban Latin America and East Asia (1970 - 2000)

In this paper we present: 1. The available data on comparative gender inequality at themacroeconomic level and 2. Gender inequality measures at the microeconomic and case studylevel. We see that market openness has a significant effect on the narrowing of the human capitalgender gap. Globalization and market openness stand as factors that improve both the humancapital endowments of women and their economic position. But we also see that the effects ofculture and religious beliefs are very different. While Catholicism has a statistically significantinfluence on the improvement of the human capital gender gap, Muslim and Buddhist religiousbeliefs have the opposite effect and increase human capital gender differences.In the second global era, some Catholic Latin American countries benefited from market opennessin terms of the human capital and income gender gap, whereas we find the opposite impact inBuddhist and Muslim countries like China and South Korea where women s economic positionhas worsened in terms of human capital and wage inequality.

A diagram of public spaces within urban landscape as a strategy for sustainable urban planning in Chinese cities

Destruction of historical urban fabric in many Chinese cities and towns, without the possibility of its recovery as an urban asset, leads us to consider alternative strategies and criteria for formulating new urban projects, using creative urban planning instruments and strategies to provide a sense of place and identity to the urban landscape. The challenge is to set up an urban structure that constitutes a spatial reference system, a structure consisting of a set of urban landmarks that construct a system of related public spaces, endowed with collective significance and identity. Such a network could include a wide variety of urban typologies and natural elements. An important result of this strategy would be the recovery of the social and cultural values attached to the natural landscape in Chinese civilization. Hangzhou city will be analyzed as a case study