Accurate nonrelativistic ground-state energies of 3d transition metal atoms

We present accurate nonrelativistic ground-state energies of the transition metal atoms of the 3d series calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC). Selected multi-determinantal expansions obtained with the CIPSI method (Configuration Interaction using a Perturbative Selection made Iteratively) and including the most prominent determinants of the full CI expansion are used as trial wavefunctions. Using a maximum of a few tens of thousands determinants, fixed-node errors on total DMC energies are found to be greatly reduced for some atoms with respect to those obtained with Hartree-Fock nodes. The FN-DMC/(CIPSI nodes) ground-state energies presented here are, to the best of our knowledge, the most accurate values reported so far. Thanks to the variational property of FN-DMC total energies, the results also provide lower bounds for the absolute value of all-electron correlation energies, $|E_c|$.Comment: 5 pages, 3 table

Several new catalysts for reduction of oxygen in fuel cells

Test results prove nickel carbide or nitride, nickel-cobalt carbide, titanium carbide or nitride, and intermetallic compounds of the transition or noble metals to be efficient electrocatalysts for oxygen reduction in alkaline electrolytes in low temperature fuel cells

Resonant hyper-Raman scattering in spherical quantum dots

A theoretical model of resonant hyper-Raman scattering by an ensemble of spherical semiconductor quantum dots has been developed. The electronic intermediate states are described as Wannier-Mott excitons in the framework of the envelope function approximation. The optical polar vibrational modes of the nanocrystallites (vibrons) and their interaction with the electronic system are analized with the help of a continuum model satisfying both the mechanical and electrostatic matching conditions at the interface. An explicit expression for the hyper-Raman scattering efficiency is derived, which is valid for incident two-photon energy close to the exciton resonances. The dipole selection rules for optical transitions and Fr\"ohlich-like exciton-lattice interaction are derived: It is shown that only exciton states with total angular momentum $L=0,1$ and vibrational modes with angular momentum $l_p=1$ contribute to the hyper-Raman scattering process. The associated exciton energies, wavefunctions, and vibron frequencies have been obtained for spherical CdSe zincblende-type nanocrystals, and the corresponding hyper-Raman scattering spectrum and resonance profile are calculated. Their dependence on the dot radius and the influence of the size distribution on them are also discussed.Comment: 12 pages REVTeX (two columns), 2 tables, 8 figure

Management of Operational Parameters and Novel Spinneret Configurations for the Electrohydrodynamic Processing of Functional Polymers

[EN] Functional materials have become key drivers in the development of multiple high-end technologies. Electrohydrodynamic processing (EHDP) is a straightforward method to generate polymer micro- and nanostructures that can be applied to the food, pharmaceutical, environmental, and biomedical areas, among others, since these can yield materials with higher performance. Some of the EHDP's advantages over other polymer processing technologies rely on its high versatility, by which the final assembly can be modified in different ways to combine materials with multiple properties and also in different morphological structures, and the use of room processing conditions, meaning that thermolabile ingredients can be incorporated with minimal activity loss. This review provides the historical background, process basics, and the state-of-the-art of the most recent advances achieved in the EHDP technology dealing with the control of its operational parameters to optimize processability and achieve end-product quality and homogeneity. It also focuses on the newly developed modes of operation and spinneret configurations that can lead to the formation of a wide range of micro- and nanostructures with different functionalities and solve some of its current technical limitations. Finally, it also further highlights the potential applications of the resultant hierarchical functional polymer-based materials obtained by these novel EHDP methods.This study was supported by the Portuguese Foundation for Science and Technology (FCT) under the scope of the strategic funding of UIDB/04469/2020 unit and by the I&D&I AgriFood XXI project, operation number NORTE-01-0145-FEDER-000041, co-financed by the European Regional Development Fund (FEDER) under the scope of NORTE 2020 (ProgramaOperacional Regional do Norte 2014/2020). Pedro Silva is the recipient of a fellowship (SFRD/BD/130247/2017) supported by FCT. S. TorresGiner acknowledges Spanish Ministry of Science and Innovation (MICI) for the funding received during his Ramon y Cajal contract (RYC2019027784-I).Silva, PM.; Torres-Giner, S.; Vicente, AA.; Cerqueira, MA. (2022). Management of Operational Parameters and Novel Spinneret Configurations for the Electrohydrodynamic Processing of Functional Polymers. Macromolecular Materials and Engineering. 307(5):1-21. https://doi.org/10.1002/mame.202100858121307

Testing M2T/T2M Transformations

Presentado en: 16th International Conference on Model Driven Engineering Languages and Systems (MODELS 2013). Del 29 de septiembre al 4 de octubre. Miami, EEUU.Testing model-to-model (M2M) transformations is becoming a prominent topic in the current Model-driven Engineering landscape. Current approaches for transformation testing, however, assume having explicit model representations for the input domain and for the output domain of the transformation. This excludes other important transformation kinds, such as model-to-text (M2T) and text-to-model (T2M) transformations, from being properly tested since adequate model representations are missing either for the input domain or for the output domain. The contribution of this paper to overcome this gap is extending Tracts, a M2M transformation testing approach, for M2T/T2M transformation testing. The main mechanism we employ for reusing Tracts is to represent text within a generic metamodel. By this, we transform the M2T/T2M transformation specification problems into equivalent M2M transformation specification problems. We demonstrate the applicability of the approach by two examples and present how the approach is implemented for the Eclipse Modeling Framework (EMF). Finally, we apply the approach to evaluate code generation capabilities of several existing UML tools.Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech. Proyecto TIN2011-2379

Initial management of and outcome in patients with pneumococcal bacteremia: a retrospective study at a Swiss university hospital, 2003-2009

Purpose: The aim of this quality control study was to assess the time to initial diagnostic procedures and the time to the first dose of antibiotics in patients with pneumococcal bacteremia, and to investigate whether the timeliness of these interventions influenced outcome. Methods: We retrospectively studied patient characteristics, chronological sequence of diagnostic and therapeutic steps, and the course of disease of all patients with pneumococcal bacteremia at a Swiss university hospital between 2003 and 2009, and we analyzed associations between these factors and the length of hospital stay (LOS) and mortality. Results: A total of 102 episodes of pneumococcal bacteremia in 98 patients were analyzed, of whom 15.7% died during hospitalization. The median time (interquartile range [IQR]) to the first antibiotic dose was 4.0 (2.0-5.9)h, and the median times (IQR]) to blood cultures, chest radiograph, lumbar puncture, and brain computed tomography (CT) scan or magnetic resonance imaging (MRI) were 1.4 (0.5-3.3), 2.5 (1.2-4.2), 4.2 (2.7-7.2), and 2.3 (0.6-6.2)h, respectively. The time to diagnostic procedures and therapy were not associated with LOS or death. Risk factors for death in the univariable analysis were: Charlson comorbidity index [odds ratio [OR] (95% confidence interval) per unit increase, 1.3 (1.1-1.6)], neutropenia [OR 10.1 (2.0-51.0)], human immunodeficiency virus (HIV) infection [OR 3.9 (1.1-13.8)], chronic respiratory disease [OR 4.4 (1.2-16.0)], chronic liver disease [OR 3.2 (1.0-9.7)], smoking [OR 3.8 (1.1-13.5)], injection drug use [OR 9.7 (1.5-63.7)], and antibiotic therapy within 6months before admission [OR 4.0 (1.3-12.5)]. The multivariable analysis revealed age >60years (P=0.048) and alcoholism (P=0.009) as risks for prolonged LOS. Conclusions: The outcome of pneumococcal bacteremia may be more influenced by patient characteristics than by minor differences in the timeliness of initial diagnostic and therapeutic measures within the first several hours after hospital admissio

Estudio de expresión diferencial de genes y distribución de la vinculina en ovario de cerdas

Ponencia publicada en ITEA, vol.104El objetivo de este estudio es analizar las diferencias en la expresión de genes y proteínas en tres estadios reproductivos en cerdas. Con el fin de caracterizar los cambios en los perfiles de expresión, se hibridó RNA de ovario de cerdas en celo, 15 y 45 días de gestación en microchips porcinos. Se detectaron diferencias de expresión en 281 genes (probabilidad posterior <10-11) entre los tres momentos reproductivos analizados en ovario. Uno de estos genes, la vinculina, mostró una expresión 100 veces mayor en celo comparado con 45 días de gestación. Por ello, fue escogido para realizar un análisis de expresión proteica mediante inmunohistoquímica y análisis western blot. Los resultados obtenidos mediante inmunohistoquímica muestran mayor cantidad de vinculina en celo que a 30 días de gestación. Para esta misma proteína, los resultados sugieren la existencia de diferencias significativas entre ovarios de cerdas en celo y a 45 días de gestación mediante la técnica western blotStudy on the differential gene expression and distribution of the vinculin in the ovary of sows The objective of this experiment is to study genes and proteins differing across reproductive stages in swine. RNA from ovary, from sows on heat, 15 and 45 days of pregnancy have been hybridised in porcine oligonucleotide microchips to characterize changes in gene expression profile between different reproductive stages. Expression differences in 281 genes (posterior probability <10-11) have been found between expression at different stages in ovary. One of these genes, vinculin, showed 100 times more expression on heat than at 45 days of pregnancy, so we chose that gene for immunohistochemistry and western blot analysis. On immunohistochemistry we found that ovaries of sows on heat showed stronger vinculin staining than ovaries stroma of sows at 30 days of pregnancy. On western blot, significant differences appeared only between heat and 45 days of pregnancy

Seismic effects in archaeological sites: Archaeoseismological cataloguing and quantification

The analysis of the damage caused by seismic events in archaeological sites provides significant information about ancient and historic earthquakes that can improve seismic hazard analysis. In this paper a methodological analysis to quantify the deformation of structural damage recorded in archaeological sites is proposed. This methodology focuses on the establishment of the seismic/non-seismic origin of the observed damage and consists of three phases: (a) identification and inventory of damage; (b) quantification of deformation; and (c) incorporation of the results to seismic catalogues. The first phase is the inventory and mapping of the damage according with the classification of archaeological effects of earthquakes (EAEs). The second phase is to quantify the deformation of damage by setting different parameters such as the direction of maximum horizontal strain (ey). This analysis is performed at different levels: for each of the recorded EAEs, for all the records of a particular category of EAEs, and finally for the complete archaeological site including all the categories of EAEs. The homogeneity of the results (damage orientation) allows us to establish the seismic origin of deformations. This methodology has been developed in the Roman site of Baelo Claudia (Cádiz, Spain) and has been applied to different historical earthquakes in the Iberian Peninsula. To calibrate the method, analyses on oriented damage were carried out immediately after the recent instrumental earthquakes of Lorca 2011 (5.1 Mw, Spain) and Emilia Romagna 2012 (5.9 Mw; Italy).The analysis of the damage caused by seismic events in archaeological sites provides significant information about ancient and historic earthquakes that can improve seismic hazard analysis. In this paper a methodological analysis to quantify the deformation of structural damage recorded in archaeological sites is proposed. This methodology focuses on the establishment of the seismic / non-seismic origin of the observed damage and consists of three phases: (a) identification and inventory of damage; (b) quantification of deformation; and (c) incorporation of the results to seismic catalogues. The first phase is the inventory and mapping of the damage according with the classification of archaeological effects of earthquakes (EAEs). The second phase is to quantify the deformation of damage by setting different parameters such as the direction of maximum horizontal strain (ey). This analysis is performed at different levels: for each of the recorded EAEs, for all the records of a particular category of EAEs, and finally for the complete archaeological site including all the categories of EAEs. The homogeneity of the results (damage orientation) allows us to establish the seismic origin of deformations. This methodology has been developed in the Roman site of Baelo Claudia (Cádiz, Spain) and has been applied to different historical earthquakes in the Iberian Peninsula. To calibrate the method, analyses on oriented damage were carried out immediately after the recent instrumental earthquakes of Lorca 2011 (5.1 Mw, Spain) and Emilia Romagna 2012 (5.9 Mw; Italy).Este trabajo ha sido financiado por los proyectos CGL2015-67169-P (QTECTSPAIN, USAL) y CATESI-07 (IGME). Es una contribución al INQUA TERPRO Project 1299 y a los grupos de trabajo QTECT-AEQUA y GQMAEQU

Generating Bounds for the Ground State Energy of the Infinite Quantum Lens Potential

Moment based methods have produced efficient multiscale quantization algorithms for solving singular perturbation/strong coupling problems. One of these, the Eigenvalue Moment Method (EMM), developed by Handy et al (Phys. Rev. Lett.{\bf 55}, 931 (1985); ibid, {\bf 60}, 253 (1988b)), generates converging lower and upper bounds to a specific discrete state energy, once the signature property of the associated wavefunction is known. This method is particularly effective for multidimensional, bosonic ground state problems, since the corresponding wavefunction must be of uniform signature, and can be taken to be positive. Despite this, the vast majority of problems studied have been on unbounded domains. The important problem of an electron in an infinite quantum lens potential defines a challenging extension of EMM to systems defined on a compact domain. We investigate this here, and introduce novel modifications to the conventional EMM formalism that facilitate its adaptability to the required boundary conditions.Comment: Submitted to J. Phys.