Ecoupling server: A tool to compute and analyze electronic couplings

Electron transfer processes are often studied through the evaluation and analysis of the electronic coupling (EC). Since most standard QM codes do not provide readily such a measure, additional, and user-friendly tools to compute and analyze electronic coupling from external wave functions will be of high value. The first server to provide a friendly interface for evaluation and analysis of electronic couplings under two different approximations (FDC and GMH) is presented in this communication. Ecoupling server accepts inputs from common QM and QM/MM software and provides useful plots to understand and analyze the results easily. The web server has been implemented in CGI-python using Apache and it is accessible at http://ecouplingserver.bsc.es. Ecoupling server is free and open to all users without login.This work has been funded by the Spanish Ministry of Education and Science through the Project CTQ2013-48287.Peer ReviewedPostprint (author's final draft

Design of a business model through the activation of the UEN Clinic Logistics for the Provision of Specialized Services, focused on the processes of Health and Safety at Work of SMEs, industry sector and services of Bucaramanga

Este proyecto se desarrolla con el objeto de diseñar una propuesta de modelo de negocio para la activación de la unidad estratégica clínica logística que permita la prestación de servicios de medicina laboral, higiene, seguridad industrial y psicología en los procesos de Seguridad y Salud en el Trabajo. Mediante una investigación de naturaleza mixta se buscó correlacionar los aspectos cualitativos y cuantitativos que permitan generar el de viabilidad para la prestación de los servicios relacionados con la especialidad de Seguridad y Salud en el Trabajo. El documento se divide en cinco capítulos en donde se describen cada una de las etapas desarrolladas durante la ejecución del proyecto. Se definieron tres fases de desarrollo así: 1). Descripción y análisis del sector, donde se realizó un diagnóstico previo de la población objeto, una definición del modelo de negocio mediante la metodología canvas y finalmente la construcción del prototipo del arquetipo de las partes interesadas, 2). Descripción de los requerimientos administrativos legales y operativos en dónde se realizaron los trámites correspondientes para el proceso de habilitación y otorgamiento de licencia en Seguridad y Salud en el Trabajo y una descripción de las modalidades de atención. 3). Recursos financieros, se realizó un definición de la inversión para la puesta en marcha de la Unidad Estratégica de Negocios clínica logística, se determinaron los indicadores de la proyección realizada que en principio se van a analizar de acuerdo al resultado de la operación y puesta en marcha del negocio. Al ejecutar la metodología planteada se logró desarrollar un estudio de factibilidad para la activación de una unidad de negocio de la empresa Fundación Clínica enfocada en la prestación de servicios especializados en Seguridad y Salud en el Trabajo cuyo objetivo se enmarca en la protección de la integridad de las empresas, generar fuentes de trabajo y realizar significativos aportes al desarrollo financiero de la empresa.Resumen ................................................................................................................................... 11 Abstract .................................................................................................................................... 12 Introducción ............................................................................................................................. 13 1. CAPÍTULO I: PROBLEMA Y OPORTUNIDAD ...................................................... 15 1.1 Problema u Oportunidad para el desarrollo del proyecto ................... 16 1.2 Pregunta Orientadora ............................................................................ 19 1.3 Justificación .......................................................................................... 19 1.4 Objetivo General y Específicos ............................................................ 21 2. CAPÍTULO II: MARCO TEÓRICO Y ESTADO DEL ARTE ................................... 22 2.1 Higiene Industrial ................................................................................. 22 2.2 Disciplinas relacionadas con la Higiene ............................................... 23 Estado del Arte ............................................................................................................. 25 3. CAPÍTULO III: ASPECTOS METODOLOGICOS ................................................... 29 3.1. Método de Investigación ...................................................................... 29 3.2. Caracterización de la población objetivo ............................................. 30 3.3. Técnicas de recolección de la información .......................................... 31 4. CAPÍTULO IV: RESULTADOS ................................................................................. 34 4.1 FASE 1: Descripción y análisis del sector – Diagnóstico Previo ....... 34 4.1.1 Análisis de la situación actual de la competencia: ............................... 44 4.1.2 Definición del Modelo de Negocio: ..................................................... 46 4.1.3 Construcción del arquetipo de las partes interesadas: .......................... 49 4.1.4 Precio .................................................................................................... 63 4.2. FASE 2: requerimientos administrativos, legales y operativos ........... 63 4.2.1. Autoevaluación Resolución 3100 de 2019 en el REPS: ..................... 63 4.2.2. Diagnóstico de recursos físicos de infraestructura y equipo humano: 64 4.2.3. Proceso de habilitación y solicitud de licencia Jurídica: ...................... 66 4.2.4. Descripción de las modalidades de Atención ....................................... 67 4.3. FASE 3: Recursos Financieros :........................................................... 68 4.3.1. Determinar los indicadores financieros del proyecto. .......................... 69 4.3.2. proyectado tres fuentes de ingreso las cuáles son: ............................ 70 4.4. FASE 4: implementación y puesta en marcha ..................................... 74 5. CAPÍTULO V: CONCLUSIONES .............................................................................. 77 6. BIBLIOGRAFÍA .......................................................................................................... 79 7. ANEXOS ...........................................................................81MaestríaThis project is developed with the aim of designing a business model proposal for the activation of the strategic clinical logistics unit that allows the provision of occupational medicine, hygiene, industrial safety and psychology services in the Occupational Health and Safety processes. . Through an investigation of a mixed nature, it was sought to correlate the qualitative and quantitative aspects that allow generating the feasibility for the provision of services related to the Occupational Health and Safety specialty. The document is divided into five chapters where each of the stages developed during the execution of the project are described. Three phases of development were defined as follows: 1). Description and analysis of the sector, where a previous diagnosis of the target population was made, a definition of the business model using the canvas methodology and finally the construction of the prototype of the stakeholder archetype, 2). Description of the legal and operational administrative requirements where the corresponding procedures were carried out for the process of qualification and granting of a license in Safety and Health at Work and a description of the modalities of attention. 3). Financial resources, a definition of the investment was made for the start-up of the Strategic Business Unit for clinical logistics, the indicators of the projection carried out were determined, which in principle will be analyzed according to the result of the operation and start-up of the business. By executing the proposed methodology, it was possible to develop a feasibility study for the activation of a business unit of the Fundación Clínica company focused on the provision of specialized services in Occupational Health and Safety whose objective is framed in the protection of the integrity of companies, generate jobs and make significant contributions to the financial development of the company.Modalidad Presencia

Past Themes and Tracking Research Trends in Entrepreneurship: A Co-Word, Cites and Usage Count Analysis

This paper examines the evolution of research in Entrepreneurship published in Web of Science, a reference database. A bibliometric content analysis has been carried out as part of this investigation, allowing for a longitudinal study of the main research topics dealt with over time, ranging from classic topics such as its conception to more recent realities that include Social and Sustainable Entrepreneurship. This paper locates research trends by studying the evolution of citations and by incorporating use metrics. The results point to the existence of seven cognitive fronts that have marked the field’s growth and conceptual evolution. Furthermore, evidence is presented that shows how innovation has historically been the thread that links all the core themes. The topics and trends detected contribute specially to advancing the current discussion on entrepreneurship and coordinating future research efforts

Experimental and Theoretical Study on Physical Properties of the Systems Dimethyl Carbonate and Diethyl Carbonate + Pentanol Isomers

Financiado para publicación en acceso aberto: Universidade da Coruña/CISUG[Abstract] In many industrial applications that involve solvents, the knowledge of both thermodynamics properties and transport properties play an important role in the design, sustainability, and optimization of processes in different fields of study. However, it is a fact that there is a lack of data and predictive models for the develop of future applications. Taking this into account, in this work we studied the physical properties of carbonates and pentanol isomers as well as their mixtures due to the versality of these solvents in many processes. We present measurements of densities (ρ) and excess molar volumes and enthalpies (VmE, HmE) at 298.15 K for the systems dimethyl or diethyl carbonate + pentanol isomers; and specifically for the systems with diethyl carbonate the surface tensions (σ ) and the surface tension deviations (δσ) at 298.15 K and the viscosities (η), dynamic viscosity deviations (Δη), refractive indexes (nD) and the changes in the refractive index (ΔnD) at 298.15 and 308.15 K. Different theoretical models were applied to obtained data for surface tensions and refractive indexes.Funding for open access charge: Universidade da Coruña/CISU

Motivations for the Use of Video Game Streaming Platforms: The Moderating Effect of Sex, Age and Self-Perception of Level as a Player

A particularly striking new phenomenon in recent years is the live streaming of video games through popular platforms, such as Twitch. This study focuses on the motivations and types of use underlying viewer participation in live streaming platforms. Based on the uses and gratifications theory, this paper aims to analyse how three basic motivations are related to the use of video game streaming platforms. Furthermore, it examines the moderating effects that significant variables, such as the audience member’s age, sex or self-perception of level as a player may exert on this relationship. The results reveal that the three types of motivations are positively associated with use of the platform, although notable differences appear, with informational motivations outweighing entertainment and social motivations. At the same time, no moderating effects on the results of the proposed model were found for the heterogeneity stemming from sex and age. Conversely, the influence of informational motivations on the use of these platforms is moderated by the self-perception of level as a player

Caracterización de los clásicos del emprendimiento (1968-2016). Un análisis basado en la Web of Science

The aim of this paper is to broaden the analysis of entrepreneurship as a field of study by employing a bibliographical search of works which constitute the “classics” of entrepreneurship and by examining their underlying “knowledge base” (cited works) as well as the reasons why they are characterised as such. H-Classics methodology was applied in the selection of these classic works and a thorough analysis of documents, citing and cited authors as well as journals was carried out. The results obtained in the process help isolate the sources that may determine which works could be seen as truly representative of the discipline of entrepreneurship and, more importantly, to find out which of them are more likely to embody the paradigms required in order to make a clear definition of what constitutes entrepreneurship as a discipline.Este trabajo tiene como objetivo profundizar en el análisis del campo del emprendimiento mediante la búsqueda bibliográfica de los trabajos que se configuran como “clásicos del emprendimiento” y su caracterización, así como la del “conocimiento base” (trabajos citados) en que se apoyan los mismos. Se aplica la metodología H-Classics para seleccionar estos trabajos clásicos y se realiza un análisis en profundidad de documentos, autores citantes y citados y revistas. Los resultados alcanzados llevan a aislar las fuentes que permitirían determinar qué obras podrían constituir la disciplina del emprendimiento y lo que es más importante, cuáles cuentan con mayor “probabilidad” de mostrar aquellos paradigmas necesarios para conformarla

De la bibliometría al emprendimiento: un estudio de estudios

Bibliometric studies of entrepreneurship as a discipline have contributed fundamentally to the creation of a certain order in an apparently chaotic and contradictory literature, examining how the discipline has developed, giving a comprehensive vision of the structure of the field, observing its social networks, detecting trends, discovering knowledge gaps and helping to plan future research lines. The purpose of this article is to explore this special type of research. In terms of methodology, it uses an adaptation of the Systematic Literature Review, and a content analysis using text-mining software in order to look deeper into objectives, conclusions and limitations. Among the main findings, there is some evidence that indicates that the image presented to date about entrepreneurship has not considered the multidisciplinary nature of the field and could, therefore, be distorted. At the same time, a series of inherent problems have been detected, and it has become evident that there is a need to incorporate the latest advances in bibliometrics and to improve collaboration between experts from both fields in order to solve those mentioned issues and move towards future progress.Los estudios bibliométricos sobre emprendimiento como disciplina académica han contribuido fundamentalmente a crear orden en una literatura aparentemente caótica y contradictoria, examinan su desarrollo y dan una visión integral de la estructura del campo, observan sus redes sociales, detectan tendencias, descubren brechas de conocimiento y ayudan a planificar futuras líneas de investigación. El objetivo de este artículo es explorar este tipo especial de investigación. Desde el punto de vista metodológico se utiliza una adaptación del proceso de revisión sistemática de la literatura y un análisis de contenido a través de software de minería de textos para profundizar en objetivos, conclusiones y limitaciones de este tipo de análisis. Entre los principales hallazgos encontramos evidencias que indican que la imagen ofrecida hasta la fecha sobre el emprendimiento no ha considerado la naturaleza multidisciplinaria del campo y, por tanto, podría estar distorsionada. A su vez, se detectan una serie de problemas inherentes a su desarrollo, se hace evidente la necesidad de incorporar los últimos avances en bibliometría, mejorando la colaboración entre expertos de ambos campos para resolverlos y avanzar hacia el progreso futuro

Evaluation of self‐employment support policies using survival analysis. The discounted flat rate in Andalusia (Spain)

The rise in unemployment during the economic recession led to widespread support for active labour market policies (ALMP) from public and private institutions. Among these measures, Spain has developed the so‐called discounted flat rate for self‐employed workers, which consists of a series of reductions and subsidies applied to their social security contributions when they start their activity. The aim of this study is to evaluate this policy in the Autonomous Community of Andalusia (Spain), a region with an unemployment rate of over 20%, comparing the survival of a group of self‐employed workers who benefited from this subsidy with that of another group without the discounted flat rate. The results suggest the survival of the group with the subsidy surpasses that of the group without, although the positive effects of the measure disappear over the long term

Preliminary Study of New Electrolytes Based on [MPPyr][TFSI] for Lithium Ion Batteries

Financiado para publicación en acceso aberto: Universidade da Coruña/CISUG[Abstract] The application of ionic liquids in lithium ion batteries has increased in recent years in order to find new electrolytes that improve both performance and safety. The gathering of experimental data in order to understand the behaviour of these systems will help us design electrolytes that can be optimized for a specific objective. Data on electrolytes made up of a ternary mixture with an ionic liquid are missing in the literature. In this work, we provide new data on physical properties and refractive indexes for the ternary mixtures 1-methyl-1-propylpyrrolidinium bis(trifluoromethylsulfonyl)imide ([MPPyr][TFSI]) + acetonitrile (AN) or γ butyrolactone (GBL) or dimethyl sulfoxide (DMSO) + lithium bis(trifluoromethylsulfonyl)imide (LiTFSI) with different concentrations of salt, specifically, 10%, 15%, 20%, 30%, 35%. The measured properties were density (ρ), viscosity (η) and ionic conductivity (κ) in the temperature range of 278.15 to 358.15 K except for the mixtures with acetonitrile whose temperature range was 278.15 K to 328.15 K and the refractive indexes (nD) that were measured at a single temperature of 298.15 K. In general, the addition of salt in the binary mixtures provokes an increase of density and viscosity and therefore a decrease of ionic conductivity. It is worth mentioning that some of the studied systems showed values of ionic conductivity even better than those obtained for electrolyte systems based on carbonate.This work was supported by Ministerio de Economia y Competitividad (MINECO) and FEDER Program through the projects MAT2017–89239-C2–1-P, MAT2017–89239-C2–2-P and D2018–102679-T; Xunta de Galicia. Funding for open access charge: Universidade da Coruña/CISU

Neutronographic Analysis of Load Partitioning and Micro Residual Stress Development in Duplex Stainless Steels

In the present work, neutronographic in situ diffraction stress analyses during uniaxial loading and subsequent unloading were carried out on the two duplex stainless steels X2CrNiMoN22-5-3 and X3CrNiMoN27-5-2 with nominal phase fractions for ferrite:austenite of 50:50% and 70:30%, respectively. In addition to the different phase fractions, the two steels also differed in their phase-specific crystallographic texture. The load-partitioning behaviour and the phase-specific micro (residual) stress evolution for total strains up to about 9% were investigated. The results indicated that for both materials under load, the phase-specific stress in the ferrite phase was significantly higher than in the austenite phase, while no texture development through the plastic deformation could be observed