State-to-state reaction probabilities using bond coordinates: application to the Li+HF(v,j) collision

A time-dependent method to evaluate state-to-state reaction probabilities is presented. For demonstration purposes, the method is applied to Li+HF(v=0, 1, j=0, J=0) reactive collisions using the global potential energy surfaces (GPES). This accuracy of the method is very good when compared with recent time-independent hyperspherical calculations in this system.This work has been supported by DGICYT (Ministerio de Educación y Ciencia, Spain) under Grant Nos. PB97-0027 and PB95-0071, and by the European TMR network Contract No. ERBFMRXCT96-0088. M. L. also thanks the Comunidad Autónoma de Madrid for a Grant. We also want to acknowledge DGICYT and CIEMAT for the use of a CRAY-J90.Peer Reviewe

The lowest triplet state 3A′ of H3 +: Global potential energy surface and vibrational calculations

The adiabatic global potential energy surface of the H3 + system for the lowest triplet excited state of A ' symmetry was computed for an extensive grid of conformations around the minimum region at full configuration interaction ab initia level, using a much more extended basis set than in a previous paper from the same authors. An accurate global fit (rms error lower than 27 cm-1 for energies lower than dissociation into separated atoms and lower than 5 cm-1 for energies lower than the dissociation channel) to these ab initio points and also to part of the previous.calculated points (for a total of 7689 energies in the data set) of the lowest triplet excited state of A′ symmetry is obtained using a diatomics-in-molecules approach corrected by one symmetrized three-body term with a total of 109 linear parameters and 1 nonlinear parameter. This produces an accurate global potential which represents all aspects of the bound triplet excited state of H3 + including the minima and dissociation limits, satisfying the correct symmetry properties of the system. The vibrational eigenstates have been calculated using hyperspherical coordinates with symmetry adapted basis functions with the proper regular behavior at the Eckart singularities. .The accuracy of: the vibrational levels thus obtained is expected to be better than 2 cm-1 with respect to unknown experimental values. Due to the presence of three equivalent minima at collinear geometries (D∝h) the lower vibrational levels are close to triple degenerate. Since the .interconversion barrier between the three minima is about 2640 cm-1, these states split for the upper excited vibrational levels. Such splitting can provide a key feature to identifying the unassigned transitions amongst the many H3 + lines that have been observed in hydrogen plasmas. © 2007 American Institute of Physics.This work has been supported by DGICYT (Ministerio de Educación y Ciencia, Spain) under Grant Nos. PB97-0027 and PB95-0071.Peer Reviewe

The He + H2+ → HeH+ + H reaction: Ab initio studies of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range and comparison with experiments

The following article appeared in Journal of Chemical Physics 137.24 (2012): 244306 and may be found at http://scitation.aip.org/content/aip/journal/jcp/137/24/10.1063/1.4772651In this work we critically revise several aspects of previous ab initio quantum chemistry studies [P. Palmieri, Mol. Phys. 98, 1835 (2000); C. N. Ramachandran, et al., Chem. Phys. Lett. 469, 26 (2009)] of the HeH2+ system. New diatomic curves for the H2+ and HeH+ molecular ions, which provide vibrational frequencies at a near spectroscopic level of accuracy, have been generated to test the quality of the diatomic terms employed in the previous analytical fittings. The reliability of the global potential energy surfaces has also been tested performing benchmark quantum scattering calculations within the time-independent approach in an extended interval of energies. In particular, the total integral cross sections have been calculated in the total collision energy range 0.955-2.400 eV for the scattering of the He atom by the ortho- and para-hydrogen molecular ion. The energy profiles of the total integral cross sections for selected vibro-rotational states of H2+ (v = 0,...,5 and j = 1,... ,7) show a strong rotational enhancement for the lower vibrational states which becomes weaker as the vibrational quantum number increases. Comparison with several available experimental data is presented and discussedThe work has been performed under the HPC-EUROPA2 project (Project No.: 228398) with the support of the European Commission - Capacities Area - Research Infrastructures. D.D.F., V.A., and S.C. thank also the Italian MIUR for PRIN contracts. A.A. acknowledges support by the program CONSOLIDERINGENIO of Ministerio de Economia y Competitividad (Spain) under Grant No. CSD2009-00038, entitled “Molecular Astrophysics: the Herschel and Alma Era,” Grant No. FIS2011-29596-C02-02, and by Comunidad Autonoma de Madrid (CAM) under Grant No. S-2009/MAT/146

Elovanoids counteract inflammatory signaling, autophagy, endoplasmic reticulum stress, and eenescence gene programming in human nasal epithelial cells exposed to allergens

To contribute to further understanding the cellular and molecular complexities of inflammatory-immune responses in allergic disorders, we have tested the pro-homeostatic elovanoids (ELV) in human nasal epithelial cells (HNEpC) in culture challenged by several allergens. ELV are novel bioactive lipid mediators synthesized from the omega-3 very-long-chain polyunsaturated fatty acids (VLC-PUFA,n-3). We ask if: (a) several critical signaling events that sustain the integrity of the human nasal epithelium and other organ barriers are perturbed by house dust mites (HDM) and other allergens, and (b) if ELV would participate in beneficially modulating these events. HDM is a prevalent indoor allergen that frequently causes allergic respiratory diseases, including allergic rhinitis and allergic asthma, in HDM-sensitized individuals. Our study used HNEpC as an in vitro model to study the effects of ELV in counteracting HDM sensitization resulting in inflammation, endoplasmic reticulum (ER) stress, autophagy, and senescence. HNEpC were challenged with the following allergy inducers: LPS, poly(I:C), or Dermatophagoides farinae plus Dermatophagoides pteronyssinus extract (HDM) (30 µg/mL), with either phosphate-buffered saline (PBS) (vehicle) or ELVN-34 (500 nM). Results show that ELVN-34 promotes cell viability and reduces cytotoxicity upon HDM sensitization of HNEpC. This lipid mediator remarkably reduces the abundance of pro-inflammatory cytokines and chemokines IL-1β, IL-8, VEGF, IL-6, CXCL1, CCL2, and cell adhesion molecule ICAM1 and restores the levels of the pleiotropic anti-inflammatory IL-10. ELVN-34 also lessens the expression of senescence gene programming as well as of gene transcription engaged in pro-inflammatory responses. Our data also uncovered that HDM triggered the expression of key genes that drive autophagy, unfolded protein response (UPR), and matrix metalloproteinases (MMP). ELVN-34 has been shown to counteract these effects effectively. Together, our data reveal a novel, pro-homeostatic, cell-protective lipid-signaling mechanism in HNEpC as potential therapeutic targets for allergies

The orienteering: Inclusion and sensitization from a cooperative experience

La orientación es una herramienta formativa en-caminada al desarrollo de la persona en todas sus facetas. Entre esos factores que desarrollamos están el trabajo en equipo, la empatía con el com-pañero y el fomento, a través de este tipo de acti-vidades en el medio natural, de la inclusión de per-sonas con diversidad funcional buscando un disfru-te compartido. Esto nos lleva a plantear en este taller que presentamos una propuesta de sensibili-zación, a través de la orientación, hacia las perso-nas con ceguera o deficiencia visual. La metodolo-gía más ajustada, a la propuesta sensibilizadora, es la pedagogía de la aventura, que permite la interio-rización de las experiencias desde la emoción y la reflexión de las actividades. Los contenidos que setratarán en el desarrollo del taller serán los diferen-tes sistemas de referencia, la elaboración e inter-pretación de mapas, la elección de rutas y rumbos, limitando en los participantes el sentido de la vista en alguno de los momentos de aprendizaje de la sesión. En las actividades que se plantearán, los participantes deberán resolver diferentes retos cooperativos con la ayuda de los compañeros de actividad. Entre los materiales que se utilizarán para llevar a cabo el taller estarán diferentes ele-mentos de simulación de las deficiencias visuales, mapas táctiles tridimensionales, mapas táctiles, balizas y hojas de control sensoriales. La orienta-ción dirigida a la sensibilización para la discapaci-dad visual cobra su sentido como propuesta que nos acerca a la inclusión de cualquier participanteen las actividades en el medio natural y a la refle-xión que las limitaciones y posibilidades de partici-pación, en muchos casos, está en la mano todosOrientation is a formative tool aimed at the devel-opment of the person in all its facets. Among thosefactors we develop are teamwork, empathy with the partner and the promotion, through these types of activities in the natural environment, of the inclu-sion of people with functional diversity seeking a shared enjoyment. This leads us to raise in this workshop that we present a proposal to raise awareness, through guidance, to people with blind-ness or visual impairment. The most accurate meth-odology, the sensitizing proposal, is the pedagogy of adventure, which allows the internalization of the experiences from the emotion and the reflection of the activities. The contents that will be treated in the development of the workshop will be the differ-ent systems of reference, the elaboration and inter-pretation of maps, the choice of routes and courses, limiting in the participants the sense of sight in some of the moments of learning of the session. In the activities that will be considered, the partici-pants will have to solve different cooperative chal-lenges with the help of the companions of activity.Among the materials that will be used to carry out the workshop will be different elements of simula-tion of visual deficiencies, three-dimensional tactile maps, tactile maps, beacons and sensory control sheets. The orientation directed at the sensitization for visual impairment, takes its meaning as a pro-posal that brings us closer to the inclusion of any articipant in the activities in the natural environ-ment and to the reflection that the limitations andpossibilities of participation in many cases is in the hands of all

Sensitization and training: key points of inclusion in mountain competitions

La diversidad funcional es una realidad de millonesde personas en España, a la que se debe que dar respuesta desde los diferentes ámbitos de la socie-dad, propiciando la inclusión en todos ellos desde la sensibilización y, la formación de los profesionales y la población en general. Esta situación unida al cre-ciente interés por parte de las personas con diversi-dad funcional visual en la realización de actividades físicas en medio natural y más concretamente en lascarreras por montaña nos lleva a plantearnos como objetivo de estudio: Analizar la concienciación y sensibilización dentro de los diferentes agentes implicados en las carreras por montaña. Los parti-cipantes del estudio son deportistas y guías, que se encuentran dentro de la Federación Española de Deportes para Ciegos y participan en el Campeonato Nacional de Carreras por Montaña y en otras com-peticiones de índole similar, la muestra es de 49 sujetos: 26 deportistas (19 hombres y 7 mujeres), y23 guías, (18 hombres y 7 mujeres). El instrumento aplicado fue una entrevista en profundidad, anali-zada a través del software de tratamiento cualitati-vo NVIVO, que ha llevado a unos interesantes resul-tados entre los que destacan la falta de sensibiliza-ción en el acceso a las competiciones en medio na-tural, falta de previsión o preparación organizativa para el acogimiento de las personas con diversidad funcional y la falta de formación de los responsables y técnicos de la organización de las competiciones.Los resultados obtenidos llevan a necesidad de un proceso de sensibilización y formación dentro de las estructuras organizativas de las competiciones en las actividades de montaña y a la propuesta de un plan de formación complementario a las obligaciones formativas en los programas de técnicos deportivos.Functional diversity is a reality of millions of people in Spain, which must be answered from the differentspheres of society, favoring the inclusion in all of them of the sensitization and the training of profes-sionals and the population in general. This situation, coupled with the growing interest of people with visual functional diversity in the performance of physical activities in the natural environment and more concretely in the mountain races, leads us to consider ourselves as a study objective: To analyzethe awareness and sensitization Within the different agents involved in mountain races. The participantsof the study are athletes and guides, who are within the Spanish Federation of Sports for the Blind and participate in the National Championships for Mountain Races and in other competitions of a simi-lar nature, the sample is of 49 subjects: 26 athletes (19 Men and 7 women), and 23 guides (18 men and 7 women). The instrument applied was an in-depth interview, analyzed through the NVIVO qualitative treatment software, which has led to interesting results among which the lack of awareness in accessto competitions in the natural environment, Lack offoresight or organizational preparation for the re-ception of the people with functional diversity andthe lack of formation of the responsible ones and technicians of the organization of the competitions. The results obtained lead to the need for a processof awareness and training within the organizationalstructures of the competitions in mountain activities and to the proposal of a training plan complemen-tary to the training obligations in the programs ofsports technicians

Experience about positive development program through outdoor activities

Las actividades físicas en el medio natural son un contexto privilegiado para contribuir al desarro-llo positivo de los adolescentes. El objetivo de la comunicación es presentar una experiencia en la que se ha diseñado, aplicado y evaluado un programa de desarrollo positivo en adolescentes, basado en el modelo de responsabilidad de Helli-son y en la pedagogía de la aventura, para pro-mover el desarrollo de competencias relativas al desarrollo personal y social, así como competen-cias profesionales, propias del alumnado que cursa el ciclo formativo de conducción de activi-dades físico-deportivas en el medio natural.Outdoor physical activities are an excellent context for fostering students’ positive development. This paper presents an activity that desinged, implemented and evaluate a positive development program for teenagers based on Hellison’s model of responsibility and adventure pedagogy to work personal and social competences, with students training to lead ourdoor physical and sporting activitie

Super‐Heroes: values education

Los Superheroes es un juego de rol en vivo que introduce a los participantes en un mundo imaginario, con la finalidad de contribuir en su proceso de humanización, mediante a la adopción de una opinión crítica sobre el papel de los ciudadanos ante los problemas mundiales. Los retos cooperativos, los juegos de ingenio o los juegos de habilidad, son algunos de las actividades que se aplican durante el desarrollo del juego.Super-heroes is live role playing game drives players into an imaginary world with the aim of contribute to their process of humanization, through the setting of critical opinion in global problmes in the role of citizens. Cooperative challenges or skill games are some of the activities that players have to overcome along the game

Vocational education teacher’s perceptions about adequacy TECO’s curriculum to the current needs of adventure tourism companies

El currículo del ciclo formativo de grado medio en conducción de actividades físico-deportivas en el medio natural (TECO) tiene más de 20 años de anti-güedad (perteneciendo todavía al sistema LOGSE), siendo el sector del turismo activo y un contexto empresarial en continuo desarrollo y crecimiento (Inglés, Funollet y Olivera, 2016). El objetivo delpresente estudio es conocer la percepción del profe-sorado de TECO sobre la adecuación del currículo LOGSE vigente respecto al contexto empresarial de turismo activo. Se ha realizado un estudio con un diseño no experimental, descriptivo y seccional, debido a las características de la muestra compues-ta por 50 profesores de TECO de ámbito nacional con los que se ha contactado. Para la obtención de los datos, se utilizó un cuestionario ad hoc, al que se le realizó una validación de contenido mediante el consenso de 10 jueces expertos (7 profesores de TECO y 3 profesores de universidad).A partir de las valoraciones de los expertos, se confeccionó un segundo cuestionario finalmente empleado con 6 preguntas principales (y algunas subpreguntas den-tro de ellas), como por ejemplo" ¿Crees que la ac-tual titulación LOGSE es acorde con lo que le ofrece tu entorno laboral a tus alumnos?" El cuestionario fue creado en la aplicación google formulario y en-viado de manera telemática. Los profesores cum-plimentaron el mismo de manera autónoma y on-line. Los resultados muestran que los profesores deTECO perciben de manera mayoritaria (92,5 %) una desconexión del vigente currículo LOGSE con las necesidades actuales de las empresas de turismo activo del contexto en el que se desarrolla la forma-ción. Es necesario un cambio en el currículo del TE-CO, que vincule la formación recibida con las nece-sidades del sector del turismo activo actuales.he curriculum of the medium vocational educa-tion course about leader of physical-sport activi-ties in the natural environment (TECO) is 20th years old (LOGSE system). The adventure tour-ism sector and the business context are develop-ment quickly (English, Funollet and Olivera, 2016). The objective of the present study is to know the teacher’s TECO perception about the adequacy of the current LOGSE curriculum ver-sus the business context of adventure tourism. The study is a non-experimental descriptive and sectional design, due to the characteristics of thesample composed of 50 TECO teachers of na-tional scope with whom it has been contacted. Data collection was making wiht ad hoc question-naire, which was validated by 10 expert judges (7 TECO professors and 3 university professors). Based on expert evaluations, a second question-naire was finally made with 6 main questions (and some sub-questions within them), such as "Do you think that the current LOGSE qualification is in line with what your work environment offers you for your students? "The questionnaire was created in the google form application and sent by telematic platform. The teachers completed the same autonomously and on-line. The results show that TECO teachers perceive majority (92.5%) a disconnection from the current LOGSE curriculum to the current needs of the adventure tourism companies in the context in which the training takes place. A change in the TECO curriculum is necessary, linking the training received with the needs of the current active tourism sector