Density, structure and dynamics of water: the effect of Van der Waals interactions

It is known that ab initio molecular dynamics (AIMD) simulations of liquid water, based on the generalized gradient approximation (GGA) to density functional theory (DFT), yield structural and diffusive properties in reasonable agreement with experiment only if artificially high temperatures are used in the simulations. The equilibrium density, at normal conditions, of DFT water has been recently shown by Schmidt et al. [J. Phys. chem. B, 113, 11959 (2009)] to be underestimated by different GGA functionals for exchange and correlation, and corrected by the addition of interatomic pair potentials to describe van derWaals (vdW) interactions. In this contribution we present a DFTAIMD study of liquid water using several GGA functionals as well as the van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401(2004)]. As expected, we find that the density of water is grossly underestimated by GGA functionals. When a vdW-DF is used, the density improves drastically and the experimental diffusivity is reproduced without the need of thermal corrections. We analyze the origin of the density differences between all the functionals. We show that the vdW-DF increases the population of non-H-bonded interstitial sites, at distances between the first and second coordination shells. However, it excessively weakens the H-bond network, collapsing the second coordination shell. This structural problem is partially associated to the choice of GGA exchange in the vdW-DF. We show that a different choice for the exchange functional is enough to achieve an overall improvement both in structure and diffusivity.Comment: 11 pages, 9 figures, submitted. Revised versio

As old as history: Family-controlled business groups in transport services: the case of SEUR

This article presents empirical evidence about the contribution of family-controlled business groups as highly efficient alternatives to the large vertically integrated and professionally managed corporation in specific institutional and market environments. This hypothesis is tested with a single case study, SEUR, in the Spanish transport services sector. SEUR is one of the most prominent Spanish courier companies. It was founded during Franco’s dictatorship, expanded in democratic times, and imaginatively adapted to the financial challenges of the late globalisation at the end of the twentieth century, while maintaining the traditional values based on personal trust and family ties

La arquitectura del siglo XX en la provincia de Jaén

La arquitectura desarrollada en la provincia de Jaén durante el siglo XX va a ir acompañada de una digresión territorial importante, que comienza a principios de siglo con una pugna entre el poder económico de Linares y el papel político y administrativo de la capital. En el resto de la provincia, ciudades como Andújar, Martos, Alcalá la Real, Úbeda o Villacarrillo, desarrollarán su arquitectura casi siempre vinculada a los procesos de producción de aceite. En la capital de la provincia, su topografía y la llegada del ferrocarril supusieron un salto cualitativo en su desarrollo urbanístico, marcando de manera definitiva la nueva configuración de Jaén durante el siglo XX. Su expansión se orientó hacia el norte siguiendo la dirección de dos ejes radiales: el paseo de la Estación y la carretera de Madrid, en torno a los cuales surgen las principales aportaciones de arquitectura moderna en la capital jiennense. En la provincia, el desarrollo del Plan Jaén, diseñado en 1953, coordinaría las obras necesarias en materia de industrialización, electrificación y población de zonas agrarias deshabitadas, dando lugar a la construcción de veintiún poblados de colonización en la vega del Guadalquivir y los ríos Rumblar y Guadalén, que caracterizarán el paisaje y la arquitectura del territorio jiennense

Increased Amygdala Activations during the Emotional Experience of Death-Related Pictures in Complicated Grief: An fMRI Study

Complicated grief (CG) is associated with alterations in various components of emotional processing. The main aim of this study was to identify brain activations in individuals diagnosed with CG while they were observing positive, negative, and death-related pictures. The participants included 19 individuals with CG and 19 healthy non-bereaved (NB) individuals. Functional magnetic resonance imaging (fMRI) scans were obtained during an emotional experience task. The perception of death-related pictures differed between the CG group and the NB group, with a greater activation in the former of the amygdala, putamen, hypothalamus, middle frontal gyrus, and anterior cingulate cortex. Amygdala and putamen activations were significantly correlated with Texas Revised Inventory of Grief scores in the CG group, suggesting that the higher level of grief in this group was associated with a greater activation in both brain areas while watching death-related pictures. A significant interaction between image type and group was observed in the amygdala, midbrain, periaqueductal gray, cerebellum, and hippocampus, largely driven by the greater activation of these areas in the CG group when watching death-related pictures and the lower activation when watching positive-valence pictures. In this study, individuals with CG showed significantly distinct brain activations in response to different emotional images.This research was supported by CEI-BioTic (University of Granada), Grant number: CEI2014-MPBS34. and by the Program of Networks-I3CE of Investigation in University Teaching (Program Networks) from the Vice-Rectorate of Quality and Educational Innovation and Education Sciences Institute of the University of Alicante (2018–2019). Ref: 4561. J.V.R and was funded by a Grant from the Spanish Ministry of Science, Innovation and Universities (FJCI-2017-33396)

Razones y riesgos de agrupar a los alumnos por niveles según su rendimiento académico, dentro del aula de Educación Primaria Bilingüe.

El acceso mayoritario a la educación transforma las aulas y evidencia la diversidad de la sociedad. La escuela enfrenta este reto desarrollando prácticas de agrupación dentro del aula. El problema surge en el análisis de los criterios empleados en las mismas. Presiones de los programas, evaluaciones externas y de la comunidad educativa conducen al logro de resultados inmediatos, conculcando la unidad del proceso educativo. Agrupar exclusivamente en función del nivel académico, especialmente durante los primeros años de escolarización, condiciona negativamente el posterior rendimiento del alumnado. La educación bilingüe debe colaborar al desarrollo de criterios adecuados de agrupación en las aulas.With society´s access to the education system, classroom´s have transformed, demonstrating diversity, mirroring society. Schools need to address this and develop different group practices in classrooms. Problems arise in criteria analysis classifying these practices. Pressures of programs, external evaluations and the educational community lead to focus on immediate results, losing the authenticity of the educational process. Grouping pupils exclusively by academic level, especially during first years of schooling, may violate these principles and have negative consequences on later academic achievement. School´s bilingual programs should share responsibility with the school, developing a correct use of this type of teaching practice.post-print384 K

Women and Physical Activity in Fitness Centres. Analysis of Future Intentions and Their Relationship with Age

Physical activity is an important tool for promoting women's health. Increasing adherence to physical activity is a challenge for governments and private entities. One of the main objectives of the fitness sector is to build customer loyalty. Their behavioural intentions according to gender and age may be a determining factor. The aim of this study was to establish a model that relates the fitness centre's quality as perceived by female customers, these customers' future intentions, satisfaction, and age. A total of 745 women participated in this study, with a mean age of 32.97 +/- 14.11, divided into three age groups. A confirmatory analysis, a factor invariance analysis, and a multi-group analysis were conducted to verify the validity and reliability of the model. The results revealed that quality is an antecedent of both perceived value and satisfaction in the three age groups. Perceived value is a precursor of satisfaction, except in the group of women over 45 years old. The only antecedent to adaptation to price is quality, except in the older age group. Finally, perceived value was found to be related to adaptation to price. These results will facilitate the development of strategies to promote physical activity among women according to their ag

Selective arterial embolization as an alternative modality treatment prior to mandibular aneursymal bone cyst surgical curettage : case report

ABC (Aneurysmal bone cyst) is a rare, benign and osteolytic lesion. Diagnosis of ABC can be challenging because of its uncommon radiographic and clinical presentation. The case of an 8-year-old female with a rapidly growing painful swelling in her left m