Assessment of the performance of commonly used DFT functionals vs. MP2 in the study of IL-Water, IL-Ethanol and IL-(H2O)3 clusters

We present a comparative study of the accuracy of different DFT approaches vs. MP2 for evaluating ionic liquids (ILs) + cosolvent. Namely, we are interested in [XBmim] + cosolvent (X being Cl−, BF4−, PF6−, and CH3SO3− anions and cosolvent being water or ethanol) and [XBmim] + (H2O)3 clusters. In this study the B3LYP, B3LYP-D3, M06, M06-2X and M06-HF functionals with Pople and Dunning basis sets are considered. We find that the influence of the basis sets is a factor to take into consideration. As already seen for weakly bonded systems when the basis set quality is low the uncorrected counterpoise (unCP) or averaging counterpoise (averCP) energies must be used due to cancellation errors. Besides, the inclusion of extra diffuse functions and polarization is also required specially in the case of ILs interacting with water clusters. The B3LYP functional does not reproduce either the structure or the interaction energies for ILs + H2O and ILs + EtOH aggregates, the energetic discrepancies being more significant than the structural ones. Among the dispersive corrected functionals, M06-2X results resemble to a great extent the reference data when the unCP interaction energies are considered for both water and ethanol. In turn, M06 and B3LYP-D3 functionals are the best option for ILs containing polar and non-polar anions, respectively, whether the averCP interactions energies are taking into consideration. From the structural point of view, B3LYP and M06 functionals describe more open structures whereas B3LYP-D3, M06-2X and M06-HF structures resemble quite well MP2 results. When the number of water molecules increases the H bonding motif gains importance and the effect depends on the underlying functional. Only M06-2X and M06-HF behaviour is similar to that observed for one water molecule. This is important because to describe ILs-cosolvent solutions is not only necessary to take into account the ILs-cosolvent interactions but also the cosolvent-cosolvent ones in the ensemble of the system.Junta de Andalucía FQM282Ministerio de Ciencia e Innovación CTQ2011-2593

Paisaje y economía durante el Bronce Antiguo en la Meseta Norte desde una perspectiva paleoambiental: algunos casos de estudio

El objeto de este artículo es dar a conocer los datos aportados por los análisis polínicos procedentes de tres yacimientos de la Meseta Norte española, adscribibles al Bronce Antiguo: El Picuezo (Sotalvo, Ávila), El Parpantique (Balluncar, Soria) y Pico Romero (Santa Cruz de la Salceda, Burgos). Aunque el número de secuencias arqueopalinológicas es corto, al menos, sirve para comenzar a interpretar el paleoambiente y la paleoeconomía de este periodo en la Submeseta Norte. El trabajo es un ejemplo de la investigación inspirada en los principios de la arqueología del paisaje.The aim of this paper is to give information about the dates obtained in the polinic anal ysis proceeding from the excavations of three archaeological sites, of the Nord-Iberian upland, with a chronology of the Earlier Bronze Age: El Picuezo (Sotalvo, Ávila), El Parpantique (Balluncar, Soria) y Pico Romero (Santa Cruz de la Salceda, Burgos). Obviously the number of archaeopalinological sequences is short, but, almost, has permitted to begin to interpret the reconstruction of the palaeoenvironment and the palaeoeconomy of this period in Nord Upland. This paper is an example of the research inspired in the principles of landscape archaeology

Drivers and Impacts of R&D Adoption on Transport and Logistics Services

Actually, technologies and applications in industries are changing via business restructuring, new business models, new knowledge and supply chains. So R&D is not focused primarily on manufacturing industry as it used to be, but on different kinds of industries as logistics and transport (TLS). Nevertheless, the characteristics of the TLS industry determine the introduction of specific R&D solutions accordingly to sectors operations. The objective of this paper is to describe the R&D opportunities in the TLS industry and how managers use them to make their businesses more innovative and efficient. Using the Structure-Conduct-Performance (SCP) model the paper identifies the links between R&D adoption and innovation dynamics. Relating the findings, on the driver’s side there are three points that are worth mentioning: increasing market competition, the relationships of firms interacting with each other and the availability and quality of complementary assets such as employee skills and IT know-how. On the impacts’ side, firms advanced in terms of implementing R&D solutions are more likely to implement organizational changes. Finally, a set of recommendations on how to further improve the continuous innovation in the TLS industry is presented

Interpretación del análisis paleopalinológico del yacimiento protocogotas de el Castillo (Rábano, Valladolid, España)

El presente artículo presenta los resultados del análisis palinológico del relleno de cuatro fosas en un campo de hoyos de atribución Protocogotas. A partir de los resultados paleopolínicos obtenidos, se propone una interpretación del paleopaisaje regional. Se detecta cerealicultura inmediata al poblado y una actividad pastoril en un paisaje dominado por las zonas de pradera, destacando los herbazales de tipo nitrófilo, y con un avanzado estadio de deforestación del bosque autóctono, formado por las encinas y la sabina albar.The aim of this paper is to give information about the dates obtained in the polinic anal ysis proceeding from four holes in a so named "campo de hoyos" of the Nord-Iberian upland, with a chronology of the Middle Bronze Age: El Castillo (Rábano, Valladolid). Palaeoecological indicators show a cereal agricultural economy near de site as well as a pastoral activity in a notable deforested context with nitrophilous communities

Implantación del flujo de trabajo correspondiente al alquiler de transporte terrestre en la empresa de servicios de transporte S.A. (setran S.A), en el segundo semestre 2016

Este proyecto de fin de carrera tiene como objetivo diseñar, desarrollar e implantar un flujo de trabajo en una herramienta BPM, y con esto conseguir automatizar, agilizar, centralizar y controlar dicho proceso. Con esto lo que se busca es agilizar el proceso y que el tiempo establecido en cada una de las etapas se cumpla y a la vez que se mantenga informado a cada uno de los actores que intervienen en el flujo del proceso. Además obtener beneficios como: automatización de tareas, agilidad en cada una de las tareas, estandarización de informes, etc. El caso presentado, está centrado en la automatización del flujo de trabajo del alquiler de transporte pesado a nivel interno de la empresa SETRANSA. Para realizar el proyecto fue utilizado Process Maker que es una potente herramienta de software libre para compartir información relevante en orden de realizar las tareas diarias. El resultado del proyecto fue satisfactorio ya que se consiguieron todos los objetivos, y el funcionamiento del workflow cumplió todas las especificaciones requeridas

Análisis palinológico del túmulo de Los Tiesos (Mediana de Voltoya, Ávila)

El análisis palinológico del túmulo de Los Tiesos demuestra la existencia, durante el III milenio cal. BC, de un paisaje de dehesa con claro origen antropozoógeno sin evidencias de agricultura. Estos hechos permiten interpretar el monumento como un lugar de paso del ganado trasterminante en el marco cronocultural considerado.Este trabajo se ha realizado dentro del Programa Consolider de Investigación en Tecnologías para la valoración y conservación del Patrimonio Cultural - TCP-CSD2007-00058, y ha sido financiado también por los proyectos de investigación HAR2008-06477- C03-03/HIST y HAR2008-09120/HIST (Plan Nacional de I + D + i), y ERC-230561 (European Commission)Peer reviewe

John Kerry’s Political Rhetoric: An Account of the Main Rhetorical Features of His Oral Delivery

Decenes Jornades de Foment de la Investigació de la FCHS (Any 2004-2005)An accurate use of language is a key factor in achieving personal and public objectives in all spheres of our everyday interaction, but the exploitation of the appropriate linguistic resources becomes crucial for those professionals involved in the field of politics. Obtaining the support of the masses, legitimising political policies, or succeeding in public debates and parliamentary negotiations may depend to a great extent on the kind of language a politician employs and its adequacy to each political event. This paper analyses the oral delivery of senator John F. Kerry –the favourite Democratic Party candidate for the US presidency in the 2004 presidential elections– in four public events (two debates and two speeches) celebrated before the election day. Our study focuses particularly on the analysis of a series of rhetorical patterns and linguistic devices employed by the senator in order to empower his argumentations, namely: three-part statements, contrastive pairs, lexical and syntactic repetition, purposive selection and use of pronouns, addressing formulae, introductory formulae for personal opinion and ideology, and the usage of discourse organisers. The results of this study hint, inter alia, that behind the apparent spontaneity of Kerry’s oral delivery there is a selective use of linguistic devices, which is necessarily the product of prior consideration and thoughtful discourse elaboration

Evolución de las exportaciones e importaciones españolas de aceite de oliva en lo transcurrido del siglo XXI

El objeto del presente trabajo se fundamenta en tres pilares: cambio comercial, importancia del aceite de oliva, perspectivas de futuro. En primera instancia se aborda como ha cambiado las relaciones comerciales para España respecto del aceite de oliva, cuál era la situación a principios de siglo y hacia donde se ha derivado en los últimos años, que países han estado implicados, con cuales ha tenido una mayor relación comercial (de aceite de oliva), el papel que han jugado los países europeos. Le sigue la parte del cuerpo en la cual se analiza la importancia del sector del aceite en el PIB a nivel estatal, a nivel andaluz y a nivel provincias-andaluzas, una radiografía sencilla para ver la importancia directa que el peso del valor de las exportaciones, así como el valor de la producción tienen en el PIB. Por último, se pretende dar respuesta desde diferentes puntos de vista, aunque sobre algunos aspectos hay consenso, de cuál es el camino que debe seguirse para lograr el mejor porvenir para el sector.The object of the present work is based on three pillars: commercial change, importance of olive oil, future prospects. In the first instance, it is addressed the commercial relations for Spain, in relation to olive oil, which was the situation at the first stage of the century and where it has been derived in recent years, what countries had been involved, which has had a greater commercial relationship (olive oil), the role of European countries. It is followed by the part of the body in which the importance of the olive oil sector in the GDP at the state level is analysed, at the Andalusian level and at the Andalusian-provincial level, a simple radiography for the direct importance that the weight of the value of exports, as well as as the value of production. Finally, it is intended to give the answer from different points of view, although on some aspects there is consensus, which is the path that must be followed to achieve the best future for the sector.Universidad de Sevilla. Grado en Economí

1er. congreso estatal de ramas de estudiantes del IEEE

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