Ab initio, VTST and QCT study of the 1 2A'' potential energy surface of the N(2D) + O2(X3 Σg-) → O(3P) + NO(X2Π) reaction

An ab initio study based on the CASSCF ~Complete Active Space Self-Consistent Field! and CASPT2 (Second-Order Perturbation Theory on a CASSCF wave function) methods has been carried out on the ground 2A' potential energy surface (PES) involved in the relevant atmospheric reaction between N(2D) and O2 to produce O(3P) and NO. Also, some intersections between PES have been studied. The stationary points have been characterized and a grid of more than 800 points have been fitted to an analytical function. This analytical representation of the PES has been used to obtain kinetic and dynamic properties of the reaction. The rate constant of this reaction has been calculated at different levels of theory [variational transition state theory (VTST) and quasiclassical trajectory (QCT) methods] and has been compared with the experimental values (overall rate constant including physical electronic quenching) obtaining a good agreement. The QCT method has also been employed to study the properties of products from both the abstraction and insertion microscopic mechanisms. The vibrational distribution of NO arising from the reaction at 100 K has also been calculated and compared with the experimental ones. In this case, the agreement between the theoretical and the experimental results is not so good, the experimental vibrational distribution being less excited. Future work is necessary to determine the origin of this differenc

Ab initio, variational transition state theory and quasiclassical trajectory study on the lowest 2A' potential enegy surface involved in the N(2D) + O2(X3Σg-) → O(3P) + NO(X2Π) atmospheric reaction

A CASSCF and CASPT2 ab initio study has been carried out for the lowest 2A′ potential energy surface (2 2A′ PES) that correlates reactants and products of the N(2D)+O2→O(3P)+NO reaction. All the stationary points have been characterized and along with a grid of more than 600 ab initio points have been fitted to an analytical function. Afterwards, this analytical PES has been employed to study the kinetics [variational transition state theory (VTST) and quasiclassical trajectory (QCT) methods] and dynamics (QCT method) of the reaction. Concerning the rate constants, a good agreement with the experimental values corresponding to the global deactivation of N(2D) has been obtained. This suggests that this reaction is responsible of most of the reactivity of the N(2D)+O2 system. NO vibrational distributions have also been calculated. Although there is not a good agreement between the theoretical and experimental values, preliminary results show that they can become quite close by taking into account the contribution of the 1 2A″ PES

Ab initio ground potential energy surface and quasiclassical trajectory study of the O(1D)+CH4(X1A1)→OH(X 2Π)+CH3(X 2A ″2) reaction dynamics

An ab initio study of the ground potential energy surface (PES) of the O(1D)+CH4→OH+CH3 reaction has been performed using the second and fourth order Møller-Plesset methods with a large basis set. From the ab initio data a triatomic analytical ground PES with the methyl group treated as an atom of 15.0 amu has been derived. This PES has been employed to study the dynamics of the reaction by means of the quasiclassical trajectory (QCT) method. A good agreement between the experimental and QCT OH rovibrational distributions at a collision energy of 0.212 eV with the methane molecule at 298 K has been obtained. The analysis of the microscopic reaction mechanism shows that the reaction takes place almost exclusively through the insertion of the O(1D) atom into a C-H bond, due to the presence of the deep (CH3)OH minimum, and the resulting trajectories may be direct or nondirect (short-lived collision complexes mainly) with about the same probability. The OH vibrational distribution arising from the direct mechanism is inverted, while the nondirect mechanism leads to a noninverted one. There is some tendency to give broader OH rotational distributions peaking at higher N′ values, particularly for the vibrational levels v′ = 0-1, in the case of the nondirect trajectories. The PES derived here may be used in dynamics studies under conditions where the methyl group motions are not strongly coupled to the motions leading to reaction

Cytochrome c: Surfing Off of the Mitochondrial Membrane on the Tops of Complexes III and IV

The proper arrangement of protein components within the respiratory electron transport chain is nowadays a matter of intense debate, since altering it leads to cell aging and other related pathologies. Here, we discuss three current views-the so-called solid, fluid and plasticity models-which describe the organization of the main membrane-embedded mitochondrial protein complexes and the key elements that regulate and/or facilitate supercomplex assembly. The soluble electron carrier cytochrome c has recently emerged as an essential factor in the assembly and function of respiratory supercomplexes. In fact, a 'restricted diffusion pathway' mechanism for electron transfer between complexes III and IV has been proposed based on the secondary, distal binding sites for cytochrome c at its two membrane partners recently discovered. This channeling pathway facilitates the surfing of cytochrome c on both respiratory complexes, thereby tuning the efficiency of oxidative phosphorylation and diminishing the production of reactive oxygen species. The well-documented post-translational modifications of cytochrome c could further contribute to the rapid adjustment of electron flow in response to changing cellular conditions.Spanish Ministry of Economy and Competitiveness (BFU2015-71017/BMC MINECO/FEDER and PGC2018-096049-B-I00 BIO/BMC MICINN/FEDER, EU

San Pedro Martir observations of microvariability in obscured quasars

Fast brightness variations are a unique tool to probe the innermost regions of active galactic nuclei (AGN). These variations are called microvariability or intra-night variability, and this phenomenon has been monitored in samples of blazars and unobscured AGNs. Detecting optical microvariations in targets hidden by the obscuring torus is a challenging task because the region responsible for the variations is hidden from our sight. However, there have been reports of fast variations in obscured Seyfert galaxies in X-rays, which rises the question whether microvariations can also be detected in obscured AGNs in the optical regime. Because the expected variations are very small and can easily be lost within the noise, the analysis requires a statistical approach. We report the use of a one-way analysis of variance, ANOVA, with which we searched for microvariability. ANOVA was successfully employed in previous studies of unobscured AGNs. As a result, we found microvariable events during three observing blocks: in two we observed the same object (Mrk 477), and in another, J0759+5050. The results on Mrk 477 confirm previous findings. However, since Mrk 477 is quite a peculiar target with hidden broad-line regions, we cannot rule out the possibility that we have serendipitously chosen a target prone to variations.Comment: Research note, 5 pages, 2 figures, accepted for publication in Astronomy and Astrophysic

La responsabilidad social como medio para mejorar la imagen organizacional: Una aplicación al Tercer Sector

Este trabajo de fin de grado pretende analizar la incidencia que tiene la responsabilidad social –conjunto de obligaciones y compromisos de una determinada entidad con sus partes interesadas– en la imagen de una organización –estructura mental que se forman los públicos como resultado del procesamiento de toda la información relativa a la entidad–. El objeto de estudio se ha situado en una entidad del Tercer Sector – sector de carácter privado, con diferentes fines y objetivos humanitarios y sociales– como es la Fundación Federico Ozanam. La investigación se ha realizado mediante un análisis estadístico con el fin de examinar las relaciones lineales que se presentan entre variables obtenidas en un cuestionario a los usuarios de la Fundación. La conclusión principal es que existe una relación positiva entre responsabilidad social e imagen, es decir, que las acciones socialmente responsables mejoran la percepción que los usuarios tienen de una organización. Aunque el estudio empírico realizado presenta limitaciones en cuanto al tamaño muestral, este proyecto puede abrir puertas a futuras investigaciones sobre el tema

Male chauvinism cyber-violence: Relationship between the violence received and the content shared

Diferenciando entre dos tipos de perfiles, uno que hace una continua exposición del cuerpo y otro una continua exposición de contenido feminista, se analizan qué tipos de ciberviolencias machistas reciben las mujeres en los comentarios de sus publicaciones de Instagram. Siguiendo la teoría del sexismo ambivalente de Glick y Fiske (1996), los resultados muestran dos formas de ejercer violencia; una ligada a un machismo benevolente y otra a un machismo misógino.Differentiating between two types of profiles, one that continuously exhibit the body and the other a continuous exhibit of feminist content, have been analyzed what types of male chauvinism cyber-violence women recibe in the comments of their Instagram posts. Following the ambivalent sexism theory of Glick and Fiske (1996), the results show two ways of exercising violence; one bound to benevolent chauvinism and other bound to misogynistic chauvinism

Cátedras Ambulantes y el paradigma ideal de feminidad definido por la Sección Femenina: Luces y sombras de un modelo contradictorio.

El presente trabajo realiza una aproximación sobre el ideal femenino creado y difundido por la Sección Femenina desde los orígenes de la organización, teniendo en cuenta los cambios que se van produciendo en la sociedad española durante el franquismo y cómo afectaron sobre el mismo, así como, las propias contradicciones que surgían entre ese modelo y la realidad. Además, inicia una investigación sobre la labor llevada a cabo por las Cátedras Ambulantes, especialmente en la región zaragozana a finales de los sesenta y principios de los setenta, analizando datos de sus informes y relacionado todo con la situación vivida por las mujeres campesinas en la España franquista.<br /

ADOLESCENCE, MOTOR COORDINATION PROBLEMS AND COMPETENCE

This paper presents a review of the research focusing on the study of coordination and motor competence in the adolescent stage. The purpose of this article was to provide an insight into the different dimensions of adolescent motor development in the influence of the evolution of motor co-ordination at this stage of life. The review included the most relevant studies between2000 and 2012. Inclusion criteria focused on the selection of studies that have examined adolescents aged between 13 and 17 years, corresponding to the stage of secondary school and the first year of Non-compulsory Education.Also, samples of the studies included participants who do not have physical or intellectual disabilities. The results showed an increased interest in the study of motor co-ordination and show alarming data on increased motor co-ordination problems in this critical stage of life. The authors suggest the need to maintain adequate levels of motor competence in these ages, reflectingon how the low competence may affect other dimensions of adolescent development.RESUMENEl artículo presenta una revisión de las investigaciones centradas en el estudio de la coordinación y competencia motriz en la etapa adolescente. El objetivo del artículo fue proporcionar una visión sobre las distintas dimensiones del desarrollo motor adolescente en su influencia con la evolución de la coordinación motriz en esta etapa de la vida. La revisión incluyó los estudios más relevantes entre 2000 y 2012. Los criterios de inclusión se centraron en la selección de estudios que han analizado adolescentes de edades comprendidas entre los 13 y 17 años, correspondiendo a la etapa de Educación Secundaria Obligatoria y primer curso de Educación No Obligatoria. Asimismo, las muestras de los estudios incluidos engloban participantes que no presentan discapacidad física e intelectual. Los resultados revelan un aumento del interés por el estudio de la coordinación motriz y muestran datos alarmantes sobre el aumento de los problemas de coordinación motriz en esta etapa tan crítica de la vida. Los autores sugieren la necesidad de mantener los niveles de competencia motriz adecuados en estas edades, reflexionando cómo la baja competencia puede afectar a otras dimensiones del desarrollo de los adolescentes

Land transformation changes people´s values of ecosystem services in Las Vegas agrarian landscapes of Madrid Spain

Agrarian landscapes play a vital role in securing ecosystem services to people. These environments in central rural Spain are threatened by urban and industrial expansion, as expansion has and continues to cause the exile of young people to cities and rural abandonment. Land transformation in these environments not only alters the diversity of the services the ecosystems provide to people but may also change the values people hold on these landscapes. Incorporating people´s perceptions regarding trade-offs and synergies associated with land transformation is thus key for designing land use policies that mitigate these impacts. The general objective of this research is to explore whether the values that people attribute to land use and ecosystem service changes can inform land-related decision-making. To do so, we first 1) characterized and mapped major land use change trajectories that occurred for the 1990–2018 period, 2) assessed social perceptions regarding the impacts of land use change trajectories on ecosystem services, 3)explored the vulnerability level of ecosystem services, and 4) assessed the social importance of ecosystem services for the wellbeing of locals. From the results, we identified three major land use change trajectories, including agricultural abandonment, aggregate industry and agricultural intensification. The results identified that agricultural abandonment is generally perceived to negatively impact food from agriculture, soil fertility, and maintenance of the gene pool through local varieties. We also found that agricultural intensification is recognized as negatively impacting the gene pool through local varieties and soil fertility. Our findings indicate the need to study the impacts of land use changes beyond biophysical changes, and link them to changes in people´s values. We finally argue that this research will be crucial for identifying socially resilient pathways of European agricultural landscape