Continuum in the X-Z-Y Weak Bonds: Z= Main Group Elements

The Continuum in the variation of the X-Z bond length change from blue-shifting to red-shifting through zero-shifting in the X-Z---Y complex is inevitable. This has been analyzed by ab-initio molecular orbital calculations using Z= Hydrogen, Halogens, Chalcogens, and Pnicogens as prototypical examples. Our analysis revealed that, the competition between negative hyperconjugation within the donor (X-Z) molecule and Charge Transfer (CT) from the acceptor (Y) molecule is the primary reason for the X-Z bond length change. Here, we report that, the proper tuning of X-and Y-group for a particular Z-can change the blue-shifting nature of X-Z bond to zero-shifting and further to red-shifting. This observation led to the proposal of a continuum in the variation of the X-Z bond length during the formation of X-Z---Y complex. The varying number of orbitals and electrons available around the Z-atom differentiates various classes of weak interactions and leads to interactions dramatically different from the H-Bond. Our explanations based on the model of anti-bonding orbitals can be transferred from one class of weak interactions to another. We further take the idea of continuum to the nature of chemical bonding in general. (C) 2015 Wiley Periodicals, Inc.

Asymptotic behavior and interpretation of virtual states: The effects of confinement and of basis sets

A real-space high order finite difference method is used to analyze the effect of spherical domain size on the Hartree-Fock (and density functional theory) virtual eigenstates. We show the domain size dependence of both positive and negative virtual eigenvalues of the Hartree-Fock equations for small molecules. We demonstrate that positive states behave like a particle in spherical well and show how they approach zero. For the negative eigenstates, we show that large domains are needed to get the correct eigenvalues. We compare our results to those of Gaussian basis sets and draw some conclusions for real-space, basis-sets, and plane-waves calculations. (C) 2016 AIP Publishing LLC.

A Numerical Study for Turbulent Flow and Thermal Influence Over Inhomogenous Canopy of Roughness Elements

A large-eddy simulation with transitional structure function(TSF) subgrid model we previously proposed was performed to investigate the turbulent flow with thermal influence over an inhomogeneous canopy, which was represented as alternative large and small roughness elements. The aerodynamic and thermodynamic effects of the presence of a layer of large roughness elements were modelled by adding a drag term to the three-dimensional Navier-Stokes equations and a heat source/sink term to the scalar equation, respectively. The layer of small roughness elements was simply treated using the method as described in paper (Moeng 1984, J. Atmos Sci. 41, 2052-2062) for homogeneous rough surface. The horizontally averaged statistics such as mean vertical profiles of wind velocity, air temperature, et al., are in reasonable agreement with Gao et al.(1989, Boundary layer meteorol. 47, 349-377) field observation (homogeneous canopy). Not surprisingly, the calculated instantaneous velocity and temperature fields show that the roughness elements considerably changed the turbulent structure within the canopy. The adjustment of the mean vertical profiles of velocity and temperature was studied, which was found qualitatively comparable with Belcher et al. (2003, J Fluid Mech. 488, 369-398)'s theoretical results. The urban heat island(UHI) was investigated imposing heat source in the region of large roughness elements. An elevated inversion layer, a phenomenon often observed in the urban area (Sang et al., J Wind Eng. Ind. Aesodyn. 87, 243-258)'s was successfully simulated above the canopy. The cool island(CI) was also investigated imposing heat sink to simply model the evaporation of plant canopy. An inversion layer was found very stable and robust within the canopy.

Hacia la aldea virtual : evolución de las tecnologías comunicativas y de los modelos antropológicos

Estudiar los medios de comunicación significa estudiar al hombre, la sociedad en la que vive, su evolución y las perspectivas de desarrollo futuro. Después de haber puntualizado brevemente los avances tecnológicos salientes en la historia del hombre y de haber identificado las características más relevantes de las diversas redefiniciones antropológicas que siguieron a la introducción de algunos nuevos medios, nos detendremos principalmente en el estudio de las peculiaridades de los instrumentos de comunicación de masa más modernos, de la fotografía al cine, de la televisión a Internet. El objetivo principal de este aporte, lejos de querer proveer sistemas teóricos definitivos, es trazar un conjunto coherente de temáticas capaces de suscitar nuevas y proficuas cuestiones y de promover un debate abierto a los más diversos aportes, con particular atención a los avances de las comunicaciones telemáticas.

Enfoques de enseñanza presencial y de enseñanza mixta virtual-presencial de profesores universitarios de ambas modalidades

Resumen: El objetivo de este estudio fue analizar los enfoques de las concepciones de enseñanza en aula y de enseñanza mixta de profesores de estas modalidades educativas. El diseño fue no experimental, descriptivo, transversal y corte mixto. La muestra fue de 183 profesores, 129 de cursos cara a cara y 54 de cursos mixtos que respondieron a preguntas abiertas relacionadas con el significado de la enseñanza, del rol del profesor, del rol del estudiante y de estrategias de enseñanza de cursos cara a cara y mixtos. Los resultados mostraron que en la concepción de enseñanza cara a cara y sus dimensiones de rol del profesor y rol del estudiante en profesores de cursos cara a cara y mixtos la tendencia mayor fue hacia el enfoque en aprendizaje. La concepción de enseñanza de cursos mixtos en profesores de las dos modalidades educativas se ubicó fuertemente en un enfoque en enseñanza a diferencia de sus dimensiones que se focalizaron en el aprendizaje. A partir de este dato se sugiere continuar con la investigación en el tema y la inclusión de las concepciones de enseñanza en los cursos de formación docente

The open parliament in the age of the internet : can the people now collaborate with legislatures in lawmaking?

This work seeks to address those questions and evaluate other international experiences and experiments designed to achieve the same ends. The book is based on a study of two particular cases where parliamentary bodies designed and implemented participatory digital processes, namely, the e-Democracy Program developed by the Brazilian House of Representatives, and the Virtual Senator Program developed by the Chilean Senate. The text unfolds in the form of a systematic analysis of institutional aspects embracing political and organizational elements as well as the social aspects associated to the application of digital democracy in parliaments. The investigation shows that at the stage they found themselves in 2010 those projects had only brought in very incipient results in regard to the aspects of enhancing representativity in decision making processes, aggregating collective intelligence to the legislative process or transparency to parliamentary performances, even though all of those are precious components of any democracy that deems itself to be participatory and deliberative. Nevertheless, such experiences have had the merit of contributing towards the gradual construction of more effective participatory mechanisms, complementary to the political representation system in place.