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

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

Estudio de los beneficios de la implementación del modelo de gestión cloud computing en comparación al modelo de gestión tradicional. Caso de estudio: Corporación ADC-HAS Management Ecuador S.A.

El desarrollo eficiente y oportuno de las actividades propias de las empresas exige una constante renovación en su infraestructura, capacitación permanente de su staff, investigar nuevas tecnológicas y la asignación cada vez mayor del presupuesto para su área de TIC. Varios modelos de gestión han intentado suplir estas necesidades, entre los que se puede mencionar a: hosting, outsourcing, leasing, servicios profesionales, asesorías especializadas, entre otros. El modelo de gestión cloud computing y sus diversas opciones se está posicionando últimamente como la solución más viable y rápida de implementar. De ahí que, este proyecto se enfoca en el estudio de este modelo como una alternativa al modelo de gestión tradicional de servicios TIC, y toma como referencia para el desarrollo de esta tesis la situación actual de la infraestructura tecnológica de la Corporación ADC&HAS Management Ecuador S.A. No se pretende justificar al cloud como una solución definitiva, sino plantear este modelo como una alternativa útil a la realidad tecnológica de la Corporación, y en base a sus propiedades concluir que fue el modelo que mejor se ajustó a la estrategia institucional en términos: organizacionales, tecnológicos y financieros, por lo menos para los próximos cinco años. En los dos primeros capítulos se referencian algunos elementos conceptuales en los que se fundamenta las TIC y se mencionan ciertos parámetros que intervinieron en su evolución. El tercer capítulo describe a la Corporación; y en el capítulo cuarto se aplican los conceptos de los primeros capítulos reforzados con las experiencias publicadas en la revista Computerworld (2010 hasta la presente) y que permitieron evaluar los beneficios de los dos modelos de gestión y las razones para implementarlos o mantenerlos.

Análisis del modelo de negocio del cloud computing. Caso: empresa de desarrollo DevTeam

Hoy en día el uso de las TIC en una empresa se ha convertido en indispensable sin importar su tamaño o industria a tal punto que ya no es una ventaja competitiva el simple hecho de usarla sino que la clave es determinar cuál es la mejor para la empresa. Existen en el mercado servicios en-línea que igualan o sobrepasan los estándares de tecnologías pagadas que incluso deben ser instaladas dentro de la empresa consumiendo recursos y en algunos casos subutilizándolos, los servicios del cloud computing poseen la flexibilidad y capacidad que la empresa requiere de acuerdo a sus necesidades de crecimiento y de cambio continuo que el mercado exige en la actualidad. Algunas empresas no invierten en dichas tecnologías porque no saben que pueden accederlas a costos bajos e incluso en algunos casos sin pagar un solo centavo y pierden competitividad y productividad por simple desconocimiento. El uso de servicios SaaS e IaaS afecta al flujo de caja de manera positiva comparada con una inversión en infraestructura propia, sobre todo en empresas que están empezando a funcionar o en aquellas que están en proceso de renovación tecnológica. Después de realizada esta investigación se recomienda el uso de los servicios de cloud computing, pero es evidente que no son útiles para todas las empresas y la utilidad depende de la criticidad de las aplicaciones o infraestructuras, el momento por el que pasa la compañía, tamaño de la empresa, ¿Cloud pública o Cloud privada?, en ocasiones, virtualizar también es racionalizar y la visión integral de la seguridad. Por otro lado, después de tabular los datos obtenidos en la encuesta número 2 se evidenció que el lanzamiento del Servicio en la nube de EcuFlow incrementó la demanda de esta herramienta en el mercado.

The use of computer-based learning tools for teaching and clinical purposes: Interactive computing strategy for Iraq

Medical universities and teaching hospitals in Iraq are facing a lack of professional staff due to the ongoing violence that forces them to flee the country. The professionals are now distributed outside the country which reduces the chances for the staff and students to be physically in one place to continue the teaching and limits the efficiency of the consultations in hospitals. A survey was done among students and professional staff in Iraq to find the problems in the learning and clinical systems and how Information and Communication Technology could improve it. The survey has shown that 86% of the participants use the Internet as a learning resource and 25% for clinical purposes while less than 11% of them uses it for collaboration between different institutions. A web-based collaborative tool is proposed to improve the teaching and clinical system. The tool helps the users to collaborate remotely to increase the quality of the learning system as well as it can be used for remote medical consultation in hospitals.

Intelligent wireless web services: context-aware computing in construction-logistics supply chain

The construction industry has incurred a considerable amount of waste as a result of poor logistics supply chain network management. Therefore, managing logistics in the construction industry is critical. An effective logistic system ensures delivery of the right products and services to the right players at the right time while minimising costs and rewarding all sectors based on value added to the supply chain. This paper reports on an on-going research study on the concept of context-aware services delivery in the construction project supply chain logistics. As part of the emerging wireless technologies, an Intelligent Wireless Web (IWW) using context-aware computing capability represents the next generation ICT application to construction-logistics management. This intelligent system has the potential of serving and improving the construction logistics through access to context-specific data, information and services. Existing mobile communication deployments in the construction industry rely on static modes of information delivery and do not take into account the worker’s changing context and dynamic project conditions. The major problems in these applications are lack of context-specificity in the distribution of information, services and other project resources, and lack of cohesion with the existing desktop based ICT infrastructure. The research works focus on identifying the context dimension such as user context, environmental context and project context, selection of technologies to capture context-parameters such wireless sensors and RFID, selection of supporting technologies such as wireless communication, Semantic Web, Web Services, agents, etc. The process of integration of Context-Aware Computing and Web-Services to facilitate the creation of intelligent collaboration environment for managing construction logistics will take into account all the necessary critical parameters such as storage, transportation, distribution, assembly, etc. within off and on-site project.

Parallel and distributed computing with Java

The Java language first came to public attention in 1995. Within a year, it was being speculated that Java may be a good language for parallel and distributed computing. Its core features, including being objected oriented and platform independence, as well as having built-in network support and threads, has encouraged this view. Today, Java is being used in almost every type of computer-based system, ranging from sensor networks to high performance computing platforms, and from enterprise applications through to complex research-based.simulations. In this paper the key features that make Java a good language for parallel and distributed computing are first discussed. Two Java-based middleware systems, namely MPJ Express, an MPI-like Java messaging system, and Tycho, a wide-area asynchronous messaging framework with an integrated virtual registry are then discussed. The paper concludes by highlighting the advantages of using Java as middleware to support distributed applications.

Building collaborative environments for advanced computing

Synchronous collaborative systems allow geographically distributed users to form a virtual work environment enabling cooperation between peers and enriching the human interaction. The technology facilitating this interaction has been studied for several years and various solutions can be found at present. In this paper, we discuss our experiences with one such widely adopted technology, namely the Access Grid [1]. We describe our experiences with using this technology, identify key problem areas and propose our solution to tackle these issues appropriately. Moreover, we propose the integration of Access Grid with an Application Sharing tool, developed by the authors. Our approach allows these integrated tools to utilise the enhanced features provided by our underlying dynamic transport layer.