Desenvolupament de mesures per comparar transculturalment xarxes personals (USA i Estats Units)

Estudi elaborat a partir d’una estada a la Universitat de Florida durant Abril i Maig de 2006. “Application to Immigrant Populations in South Florida and Northeastern Spain" ha permès recollir les xarxes personals d’immigrants en els dos països mitjançant un qüestionari implementat amb un software desenvolupat ex professo per recollir i presentar visualment les dades. Es van revisar i assemblar les entrevistes i qüestionaris realitzats a Catalunya i a Estats Units (Miami i Nova York, especialment). Fins al moment s’han revisat i analitzat uns 450 casos. Un cop depurada i analitzada la informació obtinguda s’ha pogut disposar per primer cop de mesures globals pels diferents col•lectius estudiats. L'objectiu global del projecte és entendre les implicacions que les estructures de les xarxes personals tenen en relació a un conjunt de conductes (de salut, d'ús de la llengua, etx) i les autoconcepcions. En aquest sentit era necessari desenvolupar un seguit de mesures que permetessin comparar i documentar la variació de les estructures de les xarxes personals a diferents cultures, nivells socioeconòmics, gènere, religió, etc. i incorporar-les com a variables independents als models explicatius.En aquest moments s’està desenvolupant un índex basat en variables estructurals (número de components de la xarxa, densitat, grau d’intermediació, etc.) i variables de composició (proporció de persones diferents del país d’origen, entre d'altres). La idea és disposar d’un índex d’heterogeneïtat de la xarxa social comparable entre els diferents col•lectius. Malgrat que el treball continua, la principal conclusió a la que s’ha arribat és que al menys a Espanya a mida que passa el temps augmenta el nivell d’heterogeneïtat de les xarxes personals. És a dir, que desprès d’un ràpid procés de canvi i una fase de transnacionalitat la tendència és a reduir aquest nivell (pels costos socials i econòmics que comporta) depenent, naturalment, de factors com l’origen temporal (primera onada o successives), el tipus de col•lectiu i el sexe.

Desenvolupament de dipòsits institucionals als Estats Units a partir de l'inici del 2005

Aquest article analitza la situació dels dipòsits institucionals als EUA mitjançant una enquesta realitzada per la CNI a les seves institucions acadèmiques. Amb aquesta enquesta s'obtingué informació sobre el grau d'implementació dels dipòsits i la seva extensió, així com del tipus de materials. A més, va servir per conèixer l'opinió de les institucions sobre els dipòsits, i va quedar palès que la major part de les que no en posseeixen, tenen previst posar-ne un en funcionament, tot i que els preocupi el cost de manteniment. L'article també tracta la responsabilitat administrativa dels dipòsits, les polítiques que els gestionen, la possibilitat de compartir dipòsits entre institucions i la procedència dels materials que contenen.

Uranium reserve, nuclear fuel cycle delusion, CO2 emission from the sea, and electricity supply: reflections after the fuel meltdown of Fukushima nuclear power units

The Great Tohoku-Kanto earthquake and resulting tsunami has brought considerable attention to the issue of the construction of new power plants. We argue in this paper, nuclear power is not a sustainable solution to energy problems. First, we explore the stock of uranium-235 and the different schemes developed by the nuclear power industry to exploit this resource. Second, we show that these methods, fast breeder and MOX fuel reactors, are not feasible. Third, we show that the argument that nuclear energy can be used to reduce CO2 emissions is false: the emissions from the increased water evaporation from nuclear power generation must be accounted for. In the case of Japan, water from nuclear power plants is drained into the surrounding sea, raising the water temperature which has an adverse affect on the immediate ecosystem, as well as increasing CO2 emissions from increased water evaporation from the sea. Next, a short exercise is used to show that nuclear power is not even needed to meet consumer demand in Japan. Such an exercise should be performed for any country considering the construction of additional nuclear power plants. Lastly, the paper is concluded with a discussion of the implications of our findings.

Estudi descriptiu de l'ús de xarxes socials online per la promoció de l'alimentació saludable en hospitals dels Estats Units

Internet i les xarxes socials online s'estan mostrant com a útils en la promoció de la salut i en la difusió d'hàbits saludables. L'objectiu del treball és observar el grau d'utilització que es fa de les xarxes socials online per a la promoció d'hàbits d'alimentació saludable. S'ha dissenyat un estudi observacional descriptiu transversal amb una mostra de 14 hospitals dels Estats Units. A l'estudi s'ha trobat una bona freqüència d'utilització dels canals que ofereix la xarxa però una baixa freqüència per fer promoció d'hàbits saludables en alimentació.

The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules

A topological analysis of intracule and extracule densities and their Laplacians computed within the Hartree-Fock approximation is presented. The analysis of the density distributions reveals that among all possible electron-electron interactions in atoms and between atoms in molecules only very few are located rigorously as local maxima. In contrast, they are clearly identified as local minima in the topology of Laplacian maps. The conceptually different interpretation of intracule and extracule maps is also discussed in detail. An application example to the C2H2, C2H4, and C2H6 series of molecules is presented

Electron localization function at the correlated level

The electron localization function (ELF) has been proven so far a valuable tool to determine the location of electron pairs. Because of that, the ELF has been widely used to understand the nature of the chemical bonding and to discuss the mechanism of chemical reactions. Up to now, most applications of the ELF have been performed with monodeterminantal methods and only few attempts to calculate this function for correlated wave functions have been carried out. Here, a formulation of ELF valid for mono- and multiconfigurational wave functions is given and compared with previous recently reported approaches. The method described does not require the use of the homogeneous electron gas to define the ELF, at variance with the ELF definition given by Becke. The effect of the electron correlation in the ELF, introduced by means of configuration interaction with singles and doubles calculations, is discussed in the light of the results derived from a set of atomic and molecular systems

A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components

A comparision of the local effects of the basis set superposition error (BSSE) on the electron densities and energy components of three representative H-bonded complexes was carried out. The electron densities were obtained with Hartee-Fock and density functional theory versions of the chemical Hamiltonian approach (CHA) methodology. It was shown that the effects of the BSSE were common for all complexes studied. The electron density difference maps and the chemical energy component analysis (CECA) analysis confirmed that the local effects of the BSSE were different when diffuse functions were present in the calculations

Effect of basis set superposition error on the electron density of molecular complexes

The effect of basis set superposition error (BSSE) on molecular complexes is analyzed. The BSSE causes artificial delocalizations which modify the first order electron density. The mechanism of this effect is assessed for the hydrogen fluoride dimer with several basis sets. The BSSE-corrected first-order electron density is obtained using the chemical Hamiltonian approach versions of the Roothaan and Kohn-Sham equations. The corrected densities are compared to uncorrected densities based on the charge density critical points. Contour difference maps between BSSE-corrected and uncorrected densities on the molecular plane are also plotted to gain insight into the effects of BSSE correction on the electron density

A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

Quantum molecular similarity (QMS) techniques are used to assess the response of the electron density of various small molecules to application of a static, uniform electric field. Likewise, QMS is used to analyze the changes in electron density generated by the process of floating a basis set. The results obtained show an interrelation between the floating process, the optimum geometry, and the presence of an external field. Cases involving the Le Chatelier principle are discussed, and an insight on the changes of bond critical point properties, self-similarity values and density differences is performed

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

Estimates of electronic coupling for excess electron transfer in DNA

Electronic coupling Vda is one of the key parameters that determine the rate of charge transfer through DNA. While there have been several computational studies of Vda for hole transfer, estimates of electronic couplings for excess electron transfer (ET) in DNA remain unavailable. In the paper, an efficient strategy is established for calculating the ET matrix elements between base pairs in a π stack. Two approaches are considered. First, we employ the diabatic-state (DS) method in which donor and acceptor are represented with radical anions of the canonical base pairs adenine-thymine (AT) and guanine-cytosine (GC). In this approach, similar values of Vda are obtained with the standard 6-31 G* and extended 6-31++ G* basis sets. Second, the electronic couplings are derived from lowest unoccupied molecular orbitals (LUMOs) of neutral systems by using the generalized Mulliken-Hush or fragment charge methods. Because the radical-anion states of AT and GC are well reproduced by LUMOs of the neutral base pairs calculated without diffuse functions, the estimated values of Vda are in good agreement with the couplings obtained for radical-anion states using the DS method. However, when the calculation of a neutral stack is carried out with diffuse functions, LUMOs of the system exhibit the dipole-bound character and cannot be used for estimating electronic couplings. Our calculations suggest that the ET matrix elements Vda for models containing intrastrand thymine and cytosine bases are essentially larger than the couplings in complexes with interstrand pyrimidine bases. The matrix elements for excess electron transfer are found to be considerably smaller than the corresponding values for hole transfer and to be very responsive to structural changes in a DNA stack

La Utilització d'internet en les campanyes electorals als Estats Units i a Espanya : comparació de la campanya de Barack Obama (2008) i dels principals candidats de l'Estat (2011)

La campanya electoral de Barack Obama per guanyar les eleccions nord-americanes l'any 2008 s'ha convertit en el referent de les e-campanyes. En aquesta investigació es fa una anàlisi de l'estratègia que va plantejar el candidat demòcrata a internet enfront les que van plantejar els principls candidats a les Eleccions Generals espanyoles el 2011: Mariano Rajoy (PP), Alfredo Pérez Rubalcaba (PSOE) i Josep Antoni Duran i Lleida (CiU). La investigació es planteja des de l'àmbit de la comunicació política a través d'una perspectiva comparativa i pren, fonamentalment, caràcter qualitatiu.

PENELOPE-2008: A Code System for Monte Carlo Simulation of Electron and Photon Transport

The computer code system PENELOPE (version 2008) performs Monte Carlo simulation of coupledelectron-photon transport in arbitrary materials for a wide energy range, from a few hundred eV toabout 1 GeV. Photon transport is simulated by means of the standard, detailed simulation scheme.Electron and positron histories are generated on the basis of a mixed procedure, which combinesdetailed simulation of hard events with condensed simulation of soft interactions. A geometry packagecalled PENGEOM permits the generation of random electron-photon showers in material systemsconsisting of homogeneous bodies limited by quadric surfaces, i.e., planes, spheres, cylinders, etc. Thisreport is intended not only to serve as a manual of the PENELOPE code system, but also to provide theuser with the necessary information to understand the details of the Monte Carlo algorithm.