Cost-Effective Force Field Tailored for Solid-Phase Simulations of OLED Materials

A united atom force field is empirically derived by minimizing the difference between experimental and simulated crystal cells and melting temperatures for eight compounds representative of organic electronic materials used in OLEDs and other devices: biphenyl, carbazole, fluorene, 9,9′-(1,3-phenylene)bis(9H-carbazole)-1,3-bis(N-carbazolyl)benzene (mCP), 4,4′-bis(N-carbazolyl)-1,1′-biphenyl (pCBP), phenazine, phenylcarbazole, and triphenylamine. The force field is verified against dispersion-corrected DFT calculations and shown to also successfully reproduce the crystal structure for two larger compounds employed as hosts in phosphorescent and thermally activated delayed fluorescence OLEDs: N,N′-di(1-naphthyl)-N,N′-diphenyl-(1,1′-biphenyl)-4,4′-diamine (NPD), and 1,3,5-tri(1-phenyl-1H-benzo[d]imidazol-2-yl)phenyl (TPBI). The good performances of the force field coupled to the large computational savings granted by the united atom approximation make it an ideal choice for the simulation of the morphology of emissive layers for OLED materials in crystalline or glassy phases.This work was supported by the Samsung Advanced Institute of Technology (SAIT)s Global Research Outreach (GRO) Program. The research in Bordeaux has been funded by French National Grant ANR-10-LABX-0042-AMADEus managed by the National Research Agency under the initiative of excellence IdEx Bordeaux programme (Reference ANR-10-IDEX-0003-02). The work in Mons was supported by the Programme d’Excellence de la Région Wallonne (OPTI2MAT Project) and FNRS-FRFC

Nature (Hole or Electron) of Charge-Transfer Ability of Substituted Cyclopyrenylene Hoop-Shaped Compounds

We theoretically investigate here by means of DFT methods how the selective substitution in cyclic organic nanorings composed of pyrene units may promote semiconducting properties, analyzing the energy needed for a hole- or electron-transfer accommodation as a function of the substitution pattern and the system size (i.e., number of pyrene units). We choose to study both [3]Cyclo-2,7-pyrenylene ([3]CPY) and [4]Cyclo-2,7-pyrenylene ([4]CPY) compounds, the latter already synthesized, with substituents other than hydrogen acting in ipso and ortho positions, as well as the effect of the per-substitution. As substituents, we selected a set of electroactive halogen atoms (F, Cl, and Br) and groups (CN) to disclose structure–property relationships allowing thus to anticipate the use of these systems as organic molecular semiconductors.A.J.P.-J. and J.C.S.-G. acknowledge the project AICO/2018/175 from the Regional Government (GVA/FSE). M.M. acknowledges the E2TP-CYTEMA-SANTANDER program. A.N. acknowledges “Consejería de Economía y Conocimiento, Junta de Andalucía” (FQM-337) and “Acción 1-Plan 2017-18” (Universidad de Jaén, Spain)

Calibración de un equipo phroT y comportamiento volumétrico de dos deep eutectic solvents

Se ha realizado una calibración de un equipo phroT para llevar a cabo un estudio volumétrico de dos disolventes eutécticos profundos.<br /

La Exposición Internacional de Artes Decorativas e Industriales Modernas de 1925 y la internacionalización del Art Déco

El objetivo de este Trabajo Fin de Grado es analizar las características del Art Déco y sus repercusiones a través de la Exposición Internacional de Artes Decorativas e Industriales Modernas celebrada en París en 1925 que supuso su difusión a nivel mundial, así como el principio de su decadencia en Europa. Veremos que resulta complicado establecer una definición precisa del Déco, pues recibió una multitud de influencias y a menudo contradictorias, siendo parte integral de una sociedad lujosa y glamorosa. La finalidad del certamen parisino fue aunar la arquitectura con las artes decorativas, así como proponer nuevas formas modernas, en sustitución de la tradición imperante, aunque no siempre se abandonó por completo. Se analizan sus principales construcciones, especialmente aquellas deudoras del Déco, así como su impacto a nivel internacional, principalmente en el ámbito arquitectónico en EE.UU. y Cuba. This final project work aims to analyze Art Déco style and its impact throughout the International Exhibition of Decorative Arts and Industrial Moderns held in Paris in 1925, that brought out its worldwide spread, although the beginning of its own decline in Europe. We will see that it’s difficult to establish a reliable definition for Déco style, receiving a huge amount of different influences and often contradictory, being part and parcel of a glamorous and luxurious society. The purpose of this event was to combine architecture and decorative arts, as well as propose modern options, and replace the prevailing tradition, although not always was abandoned completely. Its main constructions are analyzed, especially those with Déco influences, and its impact internationally, basically in the architecture of the United States and Cuba

Towards Mapping Experience Design for the Internet of Things.

We are witnessing a fundamental transformation in how Internet of Things (IoT) is having an impact on the experience users have with data-driven devices, smart appliances, and connected products. The experience of any place is commonly defined as the result of a series of user engagements with a surrounding place in order to carry out daily activities (Golledge, 2002). Knowing about users? experiences becomes vital to the process of designing a map. In the near future, a user will be able to interact directly with any IoT device placed in his surrounding place and very little is known on what kinds of interactions and experiences a map might offer (Roth, 2015). The main challenge is to develop an experience design process to devise maps capable of supporting different user experience dimensions such as cognitive, sensory-physical, affective, and social (Tussyadiah and Zach, 2012). For example, in a smart city of the future, the IoT devices allowing a multimodal interaction with a map could help tourists in the assimilation of their knowledge about points of interest (cognitive experience), their association of sounds and smells to these places (sensory-physical experience), their emotional connection to them (affective experience) and their relationships with other nearby tourists (social experience). This paper aims to describe a conceptual framework for developing a Mapping Experience Design (MXD) process for building maps for smart connected places of the future. Our MXD process is focussed on the cognitive dimension of an experience in which a person perceives a place as a "living entity" that uses and feeds through his experiences. We want to help people to undergo a meaningful experience of a place through mapping what is being communicated during their interactions with the IoT devices situated in this place. Our purpose is to understand how maps can support a person?s experience in making better decisions in real-time

Ischemic Preconditioning Directly or Remotely Applied on the Liver to Reduce Ischemia-Reperfusion Injury in Resections and Transplantation

Ischemia-reperfusion (I/R) injury is an important cause of liver damage occurring during surgical procedures. In liver resection, I/R causes post-operative transaminasemia and liver function failure. In liver transplantation, I/R causes graft dysfunction, ranging from biochemical abnormalities to primary non-function of the transplanted organ. Ischemic preconditioning is a surgical strategy to reduce the severity of I/R and improve post-operative outcomes by prior exposure to a brief period of vascular occlusion directly to the target organ or remotely to a distant vascular bed. This chapter aims to discuss the different ischemic preconditioning strategies in both liver resection surgery and liver transplantation. In addition, we will describe the differences of such surgical strategies in both steatotic and non-steatotic livers in both preclinical experiments and clinical practice. Such information may be useful to guide the design of the effective ischemic preconditioning methods in the surgery of hepatic resections and liver transplantation

Hepatic Regeneration Under Warm or Cold Ischemia Conditions: Controversies and New Approaches

Ischemia-reperfusion (I/R) associated with hepatic resection and living related liver transplantation is an unsolved problem in clinical practice. Indeed, I/R induces damage and regenerative failure in clinical liver surgery. Signaling pathways regarding the pathophysiology of liver I/R and regeneration making clear distinction between situations of cold and warm ischemia, as well as liver regeneration with or without vascular occlusion, will be addressed. The different experimental models used to date to improve the postoperative outcomes in clinical liver surgery will be also described. Furthermore, the most updated therapeutic strategies, as well as the clinical and scientific controversies in the field, will be discussed. Such information may be useful to guide the design of better experimental models as well as the effective therapeutic strategies in liver surgery that can succeed in achieving its clinical application

Evaluación de la calidad de un programa de lactancia materna en el HUBU

Este trabajo de investigación en el que se presenta un minucioso análisis del estado de la investigación en sistemas de gestión de calidad en un servicio de obstetricia y ginecología en la atención después del parto y la orientación hacia la lactancia materna. Asimismo se incluyen instrumentos de evaluación de la satisfacción de las pacientes con la intervención de los distintos agentes implicados. La calidad del análisis y de los materiales utilizados hacen que este trabajo sea una guía para estudiantes de la titulación de enfermería

Academic Actions for Developing Ethics in Higher Education

Higher education is fundamental for the development of honest professionals and citizens; each educational action is indeed ethical. From a philosophical and conceptual analysis of the relationship between ethics and education, this research aimed to define academic actions for developing ethics in higher education, identifying possible obstacles and proposing concrete actions for their implementation in praxis. This research is qualitative, documentary-descriptive, inductive, non-experimental, and cross-sectional through a bibliographic review based on scientific data. It is argued that academic management organised around an educational model oriented towards ethics, will guide teacher training programs for this purpose. For its effective implementation, it proposes mainstreaming ethics in the curriculum and the development of an Ethics Lecture or Chair, keeping in mind that teachers and institutional behaviour and actions, directly impact students’ ability to be citizens guided by ethics

Intra- and Intermolecular Dispersion Interactions in [n]Cycloparaphenylenes: Do They Influence Their Structural and Electronic Properties?

Cycloparaphenylenes (CPPs) are nanosized structures with unique isolated and bulk properties, and are synthetic targets for the template-driven bottom-up synthesis of carbon nanotubes. Thus, a systematic understanding of the supramolecular order at the nanoscale is of utmost relevance for molecular engineering. In this study, it is found that intramolecular noncovalent (dispersion) interactions must be taken into account for obtaining accurate estimates of the structural and optoelectronic properties of [n]CPP compounds, and their influence as the number of repeat units increases from n=4 to n=12 is also analyzed, both in the gas phase and in solution. The supramolecular self-assembly, for which both intra- and intermolecular noncovalent interactions are relevant, of [6]CPP is also investigated by calculating the binding energies of dimers taken along several crystal directions. These are also used to estimate the cohesive energy of the crystal, which is compared to the value obtained by means of dispersion-corrected DFT calculations using periodic boundary conditions. The reasonable agreement between both computational strategies points towards a first estimate of the [6]CPP cohesive energy of around 50 kcal mol−1.This work is supported by the “Ministerio de Economia y Competitividad” of Spain and the “European Regional Development Fund” through projects CTQ2011-27253, CTQ2014-55073P and FIS2012-35880