Density functionals and half-metalicity in La2/3Sr1/3MnO3

The electronic structure and equilibrium geometry of La2/3Sr1/3MnO3 are studied theoretically by means of density functional calculations. The doping is treated by introducing holes and a compensating jellium background. The results for the local density approximation (LDA) agree with previous LDA calculations, with an equilibrium volume 5.3% too small and with both majority and minority spin states present at the Fermi level for the relaxed system. The generalised gradient approximation (GGA) offers a qualitatively improved description of the system, with a more realistic volume, and a half-metallic behaviour for the relaxed structure, which enables studies needing theoretical relaxation.The ideal MnO2-terminated (001) surface is then described with explicit doping.Comment: 5 pages, 3 Encapsulated Postscript figures. Submitted to the Proceedings of TNT 2005, Oviedo, Spai

Human emotional response to energy visualisations

This is the post-print version of the final paper published in International Journal of Industrial Ergonomics. The published article is available from the link below. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. Copyright @ 2012 Elsevier B.V.Past research has found that frequent energy usage feedback is an important factor in reducing home energy consumption, and that the sensory appeal and cognitive relevance of the feedback are key components of user engagement with energy systems. The visual design of the information interface is important not just due to its role in communicating data of cognitive relevance, but also because the choice of information type and format is important towards achieving interactive Hebbian learning. The objective of the current research study was to investigate the possible effect of image format on the human emotional response to scenes of energy systems, and to evaluate whether any gender related differences in emotional response occurred. An automated PC-based test was developed which utilised five visual image formats (Optical Gray-Scale, Optical Coloured, Optical Augmented, Infrared Gray-Scale and Infrared Blue-Red) and nine home energy scenes (hot water boiler, radiator, water faucet, kitchen oven, tea kettle, toaster, electrical connector, laptop computer and tea mug). The emotional response of the participant was measured in the automated test by means of a Self-Assessment Manikin (SAM) which provided symbolic graphical representations of the human body under various degrees of emotional response, and associated Likert format rating scales for the valence and activation level of the emotional response. Comparison of the results obtained for the different visual scenes suggests that the greatest level of human emotional activation was achieved by the Infrared Blue-Red (thermal image) format, and that, generally, coloured images provided higher levels of emotional activation than gray-scale images. The increased activation achieved by the infrared images suggests attention capturing potential due to novelty, or due to the direct link to heat and energy, or both. Significant differences in emotional response (both activation and valence) were found to occur as a function of gender. The current results provide first guidance which a designer can use when choosing image spectrum and colours to represent energy systems on the displays of thermostats, smart meters and the energy devices. Relevance to industry - The current results provide first guidance which a designer can use when choosing image spectrum and colours to represent energy systems on the displays of thermostats, smart meters and the energy devices. Such design guidance is currently lacking internationally but is of increasing importance due to the expansion of digital devices, internet services and the upcoming internet-of-things

Uncovering the mechanism leading to the synthesis of symmetric and asymmetric Tröger's bases

Tröger´s bases have been attracting great interest due to their potential applications in nanoelectronics, supramolecular chemistry, molecular recognition, biological activity and auxiliaries for asymmetric synthesis. However, a detailed step by step proposal for the mechanism leading to the production of these compounds is still uncovered. A set of five model syntheses of symmetric and asymmetric Tröger´s base derivatives starting from substituted anilines and formaldehyde was done and envisaged as representative for understanding the underlying mechanism. All reasonable pathways were thoroughly scanned by means of DFT calculations. The highest energy TS was associated with the entrance of the first formaldehyde which produces the first out of three key carbocations. The last step, the closure of the methylene-bridged diazocyne heterocycle was also found of kinetic relevance and as a source of stable intermediates or byproducts. The whole mechanistic picture would provide keys for the rational planning of the synthesis of these compounds.Fil: Lanza, Priscila Ailín. Universidad Nacional de Mar del Plata; Argentina. Consejo Nacional de Investigaciones Cientificas y Tecnicas. Centro Cientifico Tecnologico Conicet - Mar del Plata. Instituto de Investigaciones En Biodiversidad y Biotecnologia. Grupo de Investigacion En Quimica Analitica y Modelado Molecular.; ArgentinaFil: Dusso, Diego. Departamento de Química; ArgentinaFil: Ramirez, Cristina Lujan. Universidad Nacional de Mar del Plata; ArgentinaFil: Parise, Alejandro Ruben. Consejo Nacional de Investigaciones Cientificas y Tecnicas. Centro Cientifico Tecnologico Conicet - Mar del Plata. Instituto de Investigaciones En Biodiversidad y Biotecnologia. Grupo de Investigacion En Quimica Analitica y Modelado Molecular.; Argentina. Universidad Nacional de Mar del Plata; ArgentinaFil: Chesta, Carlos Alberto. Universidad Nacional de Río Cuarto. Facultad de Ciencias Exactas Fisicoquímicas y Naturales. Departamento de Química; ArgentinaFil: Moyano, Elizabeth Laura. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales; ArgentinaFil: Vera, Domingo Mariano Adolfo. Universidad Nacional de Mar del Plata; Argentina. Consejo Nacional de Investigaciones Cientificas y Tecnicas. Centro Cientifico Tecnologico Conicet - Mar del Plata. Instituto de Investigaciones En Biodiversidad y Biotecnologia. Grupo de Investigacion En Quimica Analitica y Modelado Molecular.; Argentin

Bonding, Moment Formation, and Magnetic Interactions in Ca14MnBi11 and Ba14MnBi11

The ``14-1-11'' phase compounds based on magnetic Mn ions and typified by Ca14MnBi11 and Ba14MnBi11 show unusual magnetic behavior, but the large number (104) of atoms in the primitive cell has precluded any previous full electronic structure study. Using an efficient, local orbital based method within the local spin density approximation to study the electronic structure, we find a gap between a bonding valence band complex and an antibonding conduction band continuum. The bonding bands lack one electron per formula unit of being filled, making them low carrier density p-type metals. The hole resides in the MnBi4 tetrahedral unit and partially compensates the high spin d^5 Mn moment, leaving a net spin near 4 \mu_B that is consistent with experiment. These manganites are composed of two disjoint but interpenetrating `jungle gym' networks of spin 4/2 MnBi4^{9-} units with ferromagnetic interactions within the same network, and weaker couplings between the networks whose sign and magnitude is sensitive to materials parameters. Ca14MnBi11 is calculated to be ferromagnetic as observed, while for Ba14MnBi11 (which is antiferromagnetic) the ferro- and antiferromagnetic states are calculated to be essentially degenerate. The band structure of the ferromagnetic states is very close to half metallic.Comment: 17 pages, containing 10 postscript figures and 5 tables. Two additional figures (Fig.8 and 11 of the paper) are provided in JPG format in separate files. Submitted to Phys. Rev. B on September 20th 200

Rate and duration of hospitalisation for acute pulmonary embolism in the real-world clinical practice of different countries : Analysis from the RIETE registry

publishersversionPeer reviewe

Real-life Use of Anticoagulants in Venous Thromboembolism With a Focus on Patients With Exclusion Criteria for Direct Oral Anticoagulants

We assessed the real-life use of direct oral anticoagulants (DOACs) in patients with venous thromboembolism (VTE) and exclusion criteria for randomized trials. From 2013 to 2016, 3,578 of 18,853 patients (19%) had exclusion criteria. Irrespective of which anticoagulant was chosen, they had more VTE recurrences (hazard ratio (HR): 3.10; 95% confidence interval (CI): 2.47\u20133.88), major bleeds (HR: 4.10; 95% CI: 3.38\u20134.96), and deaths (HR: 9.47; 95% CI: 8.46\u201310.6) than those without exclusion criteria. During initial therapy, no patient with exclusion criteria on DOACs (n = 115) recurred, but those on rivaroxaban bled less often (adjusted HR: 0.18; 95% CI: 0.04\u20130.79) than those on unfractionated heparin (n = 224) and similar to those (n = 3,172) on low-molecular-weight (LMWH) heparin. For long-term therapy, patients on rivaroxaban (n = 151) had nonsignificantly fewer VTE recurrences (adjusted HR: 0.74; 95% CI: 0.08\u20131.32) and major bleeds (adjusted HR: 0.41; 95% CI: 0.15\u20131.15) than those on LMWH (n = 2,071). The efficacy and safety of DOACs were similar to standard therapy