Suchergebnisse

Paper presented at the 7th Meeting of the Spanish Neutron Scattering Association (SETN) held on 22-25th June 2014, Pamplona, Spain. ; We present a neutron powder diffraction study reporting structural evidences of a spin- state crossover beginning at Tss≈575 K in the highly distorted ErCoO3 cobaltite, based on measurements in the temperature range 100 K - 1000 K. Different interrelated changes in the structural evolution upon heating have been described, which are driven by an anomalous expansion of the octahedra. The activation of IS or HS spin states brings about an expansion of the CoO6 octahedra (increase of Co-O bond lengths), and the augmentation of the Co-O distances in the a-b plane respect to that along the c-axis. The spin-state crossover extends over a broad temperature interval and can be monitored by an atypical augmentation of the orthorhombic strain. ; We thank financial support from MINECO (Spanish government) under projects MAT2009-09308, MAT2012-38213-C02-02 and MAT2013-41099-R, and to the ILL for granting beamtime. J. P.-P. thanks the CSIC for a JAE-Predoc contract. ; Peer reviewed

9 páginas, 4 figuras.-- Trabajo presentado al "6th International Meeting on Photodynamics" celebrado en La Habana (Cuba) del 1 al 5 de febrero de 2010. ; Electronic excitations in metal particles with sizes up to a few nanometers are shown to have a one-electron character when a laser pulse is applied off the plasmon resonance. The calculated lifetimes of these excitations are in the femtosecond timescale but their values are substantially different from those in bulk. This deviation can be explained from the large weight of the excitation wave function in the nanoparticle surface region, where dynamic screening is significantly reduced. The well-known quadratic dependence of the lifetime with the excitation energy in bulk breaks down in these finite-size systems. ; We acknowledge the partial support of the Basque Government, the University of the Basque Country UPV/EHU (grant no. 9/UPV 00206.215-13639/2001) and the Spanish MEC (grants FIS2007-66711-C02-02 and MAT2008-06843-C03-01). JAA acknowledges the financial support of Ikerbasque. ; Peer reviewed

El objetivo de este trabajo es hacer una selección de las publicaciones periódicas básicas que una biblioteca especializada debe contener, en este caso en el área de Biomedicina. La metodología empleada es aplicable a publicaciones periódicas de cualquier campo temático y consistió en el acceso, consulta, comparación y análisis de las distintas bases de datos especializadas, tanto en soporte CD-ROM, como impreso o magnético. Se extrajo una lista de títulos indizados por estas bases de datos y se procedió a la comparación, confrontación y análisis de los títulos obtenidos. La selección de revistas obtenida se comparó con la del Journal Citation Reports para analizar en qué medida se aproximan ambos listados.

El pdf del artículo es la versión pre-print: arXiv:0812.2801 ; We present in detail the recently derived ab initio molecular dynamics (AIMD) formalism [Alonso et al. Phys. Rev. Lett. 2008, 101, 096403], which due to its numerical properties, is ideal for simulating the dynamics of systems containing thousands of atoms. A major drawback of traditional AIMD methods is the necessity to enforce the orthogonalization of the wave functions, which can become the bottleneck for very large systems. Alternatively, one can handle the electron−ion dynamics within the Ehrenfest scheme where no explicit orthogonalization is necessary, however the time step is too small for practical applications. Here we preserve the desirable properties of Ehrenfest in a new scheme that allows for a considerable increase of the time step while keeping the system close to the Born−Oppenheimer surface. We show that the automatically enforced orthogonalization is of fundamental importance for large systems because not only it improves the scaling of the approach with the system size but it also allows for an additional very efficient parallelization level. In this work, we provide the formal details of the new method, describe its implementation, and present some applications to some test systems. Comparisons with the widely used Car−Parrinello molecular dynamics method are made, showing that the new approach is advantageous above a certain number of atoms in the system. The method is not tied to a particular wave function representation, making it suitable for inclusion in any AIMD software package. ; This work has been supported by the research projects DGA (Aragón Government, Spain) E24/3, and MEC (Spain). P.E. is supported by a MEC/MICINN (Spain) postdoctoral contract. X.A and Á.R. acknowledge funding by the Spanish MEC (FIS2007-65702-C02-01), "Grupos Consolidados UPV/EHU del Gobierno Vasco" (IT-319-07), and the European Community through NoE Nanoquanta (NMP4-CT-2004- 500198), e-I3 ETSF (INFRA-2007-1.2.2: Grant Agreement Number 211956), NANO-ERA Chemistry, DNA-NANODEVICES (IST-2006-029192), and SANES (NMP4-CT-2006- 017310) projects. ; Peer reviewed

The optical response of the lowest energy isomers of theC 20 family is calculated using time-dependent density functional theory within a real-space, real-time scheme. Significant differences are found among the spectra of the different isomers, and thus we propose optical spectroscopy as a tool for experimental investigation of the structure of these important clusters. ; This work was partially supported by the RTN program of the European Union NANOPHASE (Contract No. HPRNCT-HPRNCT- 2000-00167), DGESIC (PB98-0345), and JCyL (VA28/99). A.C. acknowledges support from the MEC under the graduate fellowship program, and hospitality from the INT at the University of Washington, G.B. acknowledges support by the U.S. Department of Energy under Contract No. E-FG-06- 90ER-41132. ; Peer reviewed

Hybrid organic-inorganic perovskites, MAPbX (MA: methylammonium, CH-NH; X = halogen), are active absorption materials in the new generation of solar cells. The triiodide specimen (MAPbI) remains the most widely studied perovskite due to its ability to absorb broadband light below its band gap of 1.6 eV, but its degradation in a humid atmosphere has remained a major obstacle for commercialization. Here we found that CHNHPbIBr (x = 0.0, 1.0) perovskites, prepared by ball milling, exhibit superior stability, showing no signs of degradation after several months of exposure to humid air. A synchrotron X-ray diffraction (SXRD) investigation was useful to determine some peculiar structural features that may account for the improved stability. The crystal structure was analysed to be in the I4/mcm and acentric I4cm space groups, yielding similar agreement factors. In both, the inorganic framework presents a conspicuously lower tilting effect than that observed in samples prepared by wet methods; an additional difference arises since the tetragonal structure is stable down to 140 K. The orientation of the organic MA units may play an important role in the properties, given the degrees of freedom for internal motion of MA groups within the PbX network. From the refined C/N positions, the MA units lie along the c axis with 25% probability. The structure at 140 K shows that the MA contribution along the c axis vanishes at this temperature. By contrast, MAPbIBr crystallizes in the cubic phase with the space group Pm3m, also with a larger unit-cell volume than that previously described. The absence of phase transitions down to 120 K suggests that the anion disorder prevents the localization of MA units upon cooling. ; The authors acknowledge the financial support given by the Spanish Ministry of Economy and Competitiveness (MAT2017-84496-R) and KIC RAW MATERIALS from the European Union (OPTNEWOPT project). C. A. L. acknowledges ANPCyT and UNSL, Argentina, for the financial support (projects PICT2017-1842 and PROICO 2-2016, respectively) ; We acknowledge support by the CSIC Open Access Publication Initiative through its Unit of Information Resources for Research (URICI).

We present a study of the Co spin-state changes in Pr 0.5Ca 0.5CoO 3 across the metal-insulator transition by means of the analysis of two complementary synchrotron x-ray spectroscopic techniques. Recorded experimental and charge transfer multiplet-based calculated Co L 2,3 absorption spectra, in combination with Co Kβ main emission lines, indicate that Co3 + ion spin state evolves from low in the insulating phase to a low:high mixed state in the metallic regime, close to a 1:1 ratio at ambient temperature. A pure high spin state can be discarded, while the occurrence of an intermediate state is also questioned. © 2012 American Physical Society. ; We are thankful for financial support from MICINN (Spanish government) under projects MAT2009-09308, NANOSELECT under Project No. CSD2007-00041, and the ESRF and BESSY for the provision of beamtime. The research leading to these results has received funding from the European Community's Seventh Framework Program (FP/2007-2013) under Grant No. 226716. J.H.-M. also thanks CSIC for the JAEdoc contract, cofinanced by the European Social Fund. ; Peer Reviewed

BACKGROUND: The term ultra-rare diseases has been coined to describe very infrequent diseases. The European Union defines them as those whose prevalence is less than 1 per 50 000 inhabitants. PURPOSE: Describe ultra-rare diseases treated in our hospital and analyse the budgetary impact. MATERIAL AND METHODS: Descriptive analysis of a cohort of seven patients suffering from an ultra-rare disease in a third-level hospital during 2016. RESULTS: The hospital serves a population of 5 00 000 inhabitants. It currently treats seven patients suffering from an ultra-rare disease: one patient with Matoteaux Lamy disease (mucopolysaccharidosis type IV), two patients with Gaucher syndrome, two patients with paroxysmal nocturnal haemoglobinuria (PNH), one patient with atypical haemolytic uremic syndrome (SHUa) and one patient with Hunter's disease. The drugs with high budgetary impact used to treat these diseases are: gasulfase 5 mg/ml for Matoteaux Lamy disease, imiglucerase 400 U/vial for Gaucher syndrome, eculizumab 300 mg/30 ml for PNH and for SHUa, and idursulfase for Hunter's disease. The following table shows the average monthly consumption of these drugs and their cost: In total, the monthly cost is €199,029.94 (€2,388,359.24 per year). This represents approximately 4% of the hospital's annual drug budget. CONCLUSION: Complexity and high cost of treatment of ultra-rare diseases makes their management a challenge, both clinically and logistically. The pharmacy service is in charge of ensuring the availability of drugs necessary for the treatment of these patients, and must also perform a correct pharmacotherapeutic follow-up. REFERENCE AND/OR ACKNOWLEDGEMENTS: 1. Conference of orphan drug and rare diseases, Hospital la Paz, Madrid2017. No conflict of interest

Peach is the main stone fruit grown in Spain. The area devoted to this crop has increased slightly over the past 15 years, however its production has doubled in this period. Spain ranks fourth in the world production after China, Italy and the USA, producing 25% of the total peach crop in the European Union. Although peach production increases, consumption in Spain has decreasing as occurs in other western countries. The lack of internal fruit quality is the main reason claimed by consumers for declining to buy fresh peaches. In addition to fruit quality, the main limitations of this crop are: poor adaptability of many cultivars from foreign countries to the Spanish environment, the dependency from cultivars bred in other countries, the incidence of pests, diseases and abiotic stresses and the high cost of the crop management. These problems can be overcome, in part, by developing breeding programs based on controlled crosses. The Spanish peach breeding programs have the following main objectives: - Fruit quality: many cultivars, mainly the early cultivars, have a good external quality but they lack internal quality. - Adaptability to the environment and a better harvest calendar. There is an increase of cultivars with low or very low chilling requirements which allows to grow peaches in warm climates and to advance harvest season more than 30 days. The aims are to breed for early cultivars in Andalucia, Murcia, Valencia and Extremadura; late cultivars in Aragon; and to extent the harvest season in Aragon, Cataluna and Extremadura. - Resistance or tolerance to pests and diseases: resistance to aphids and fungal diseases like Sphaerotheca pannosa (powdery mildew), Monillia spp. and Taphrina deformans (leaf curl). - To avoid dependency from the foreign materials, which implies to pay royalties and some times have a worse adaptability.

We fabricated large-area atomically thin MoS2 layers through the direct transformation of crystalline molybdenum trioxide (MoO3) by sulfurization at relatively low temperatures. The obtained MoS2 sheets are polycrystalline (~10–20 nm single-crystal domain size) with areas of up to 300 × 300 µm2, 2–4 layers in thickness and show a marked p-type behavior. The synthesized films are characterized by a combination of complementary techniques: Raman spectroscopy, X-ray diffraction, transmission electron microscopy and electronic transport measurements. ; ACG acknowledge funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement n° 755655, ERC-StG 2017 project 2D-TOPSENSE) and from the EU Graphene Flagship funding (Grant Graphene Core 2, 785219). JAA thanks the Spanish Ministry of Economy, Industry and Competitiveness (MINECO) for funding the project MAT2017-84496-R. RF acknowledges support from MINECO through a "Juan de la Cierva: formación" fellowship (2017 FJCI-2017-32919). GSS acknowledges financial support from MINECO (Juan de la Cierva 2015 program, FJCI-2015-25427). ; Peer reviewed

NGC 7469 is a well-known luminous infrared galaxy, with a circumnuclear star formation ring ∼830 pc radius) surrounding a Seyfert 1 active galactic nucleus (AGN). Nuclear unresolved winds were previously detected in X-rays and ultraviolet, as well as an extended biconical outflow in infrared coronal lines. We search for extended outflows by measuring the kinematics of the Hβ and [O III] λ5007 optical emission lines, in data of the Very Large Telescope/Multi-unit Spectroscopic Explorer integral field spectrograph. We find evidence of two outflow kinematic regimes: One slower regime extending across most of the star formation (SF) ring-possibly driven by the massive SF-and a faster regime (with a maximum velocity of -715 km s-1), only observed in [O III], in the western region between the AGN and the massive star-forming regions of the ring, likely AGN-driven. This work shows a case where combined AGN/SF feedback can be effectively spatially resolved, opening up a promising path toward a deeper understanding of feedback processes in the central kiloparsec of AGN ; Support from CONACyT (Mexico) grant CB-2016-01-286316 is acknowledged. J.P.T.P. acknowledges DAIP-UGto (Mexico) for granted support (0173/2019). Y.A. acknowledges support from project PID2019-107408GB-C42 (Ministerio de Ciencia e Innovación, Spain). S.F.S. thanks the support of CONACYT grants CB-285080 and FC-2016-01- 1916, and funding from the PAPIIT-DGAPA-IN100519 (UNAM) project. L.G. was funded by the European Union's Horizon 2020 research and innovation program under the Marie Skłodowska-Curie grant agreement No. 839090. This work has been partially supported by the Spanish grant PGC2018-095317-B-C21 within the European Funds for Regional Development (FEDER). E.B acknowledges the support from Comunidad de Madrid through the Atracción de Talento grant 2017-T1/TIC-5213. This research has been partially funded by the Spanish State Research Agency (AEI) Project MDM-2017-0737 Unidad de Excelencia "María de Maeztu"- Centro de Astrobiología (INTA-CSIC)