Impact of the implementation of a standardised interdisciplinary information transfer method in the delivery room and intermediate obstetric care unit.

AIM: This study aims to describe the implementation of the standard methodology for information transfer in the labour ward and Intermediate Obstetric Care Unit and to identify the impact of this implementation on the factors that act as facilitators and barriers in the procedure. METHOD: Quasi-experimental pretest-posttest study without a control group in an Intermediate Obstetric Care Unit and delivery room of the Maternal-Fetal Medicine Service of a tertiary hospital in Barcelona. Healthcare staff self-completed an ad hoc questionnaire before and after implementing the standardised IDEAS methodology in the service during 2019 and 2020. Personal self-perception in the information transfer procedure was assessed. The Wilcoxon pairwise test was used for comparison before and after. RESULTS: The use of a standardised methodology has shown an impact on improving the transmission of information. Significant differences were detected before and after the intervention in the following dimensions: location, people involved, time period of the procedure, structured, orderly and clear, and sufficient time for questions (p < 0.001); while no differences were observed in: transmission to the referring professional, well-defined actions, and completion of a summary. CONCLUSIONS: There are factors such as structural and organisational aspects and lack of time that hinder effective communication and therefore act as barriers to the transfer of information. The implementation of a methodology with the health professionals involved, the time and the appropriate space allows for the improvement of communication aspects in the multiprofessional team and, therefore, patient safety.

Why are Zn-rich Zn-Mg nanoalloys optimal protective coatings against corrosion? A first-principles study of the initial stages of the oxidation process.

ZnMg alloys of certain compositions in the Zn-rich side of the phase diagram are particularly efficient, and widely used, as anticorrosive coatings, but a sound understanding of the physico-chemical properties behind such quality is still far from being achieved. The present work focuses on the first stage of the corrosion process, namely the initial growth of a sacrificial surface oxide layer, whose characteristics will condition the next stages of the corrosion. A comprehensive ab initio study, based on density functional theory, is carried out on ZnMg nanoalloys with 20 atoms and different compositions, which serve as model systems to simulate the complex processes that occur in extended granular surfaces. The structural and electronic properties, when progressive oxidation of the nanoalloys takes place, are analyzed in detail with the help of structural descriptors, energetic descriptors such as the oxygen adsorption energies and excess adsorption energies, as well as with electronic ones based on the topological analysis of the electron density and the electron localization function, from which a detailed analysis of the bonding patterns is extracted. We explain why small amounts of Mg create a very positive synergy between Zn and Mg that increases the reactivity to oxygen while reducing, at the same time, the stress induced on the cluster substrate, both facts working in favor of promoting the growth of the oxide crust whilst protecting the core. Moreover, we also show that stoichiometries close to the Mg2Zn11 and MgZn2 compositions are the best candidates to optimize the protection against corrosion in Zn-Mg alloys, in agreement with the experimental observations.

[Gastrointestinal comorbidity and symptoms associated with depression in patients aged over 60 years]. / Comorbilidad y síntomas digestivos asociados a depresión en pacientes mayores de 60 años.

OBJECTIVE: A study was carried out on the prevalence of gastrointestinal diagnoses and symptoms associated with depression. MATERIAL AND METHODS: A cross-sectional observational study was conducted in Primary Care in 2017. All patients aged 60 years or more with depression were included from the health care centre (N=2312), and were compared to the total patients that visited the centre from the same age group without depression (N=11049). The variables collected were age, gender and the codes for gastrointestinal symptoms and chronic conditions. These were obtained from the computerised medical files. The prevalence was calculated for both groups, and included the odds ratio (OR) and 95% confidence interval (CI). RESULTS: More than one-third (38.0%) of patients with depression have chronic gastrointestinal diseases, 64.7% have gastrointestinal symptoms, and 74.7% have either of them. The conditions with strongest associations are: irritable bowel syndrome OR: 2.00 (95% CI: 1.51-2.64), congenital anomaly 1.83 (1.17-2.86), other peptic ulcers 1.75 (1.28-2.40), diverticular disease 1.73 (1.52-1.97), cholecystitis/cholelithiasis 1.59 (1.36-1.86), liver disease 1.55 (1.32-1.82), viral hepatitis 1.50 (1.12-2.02), and oesophageal diseases 1.45 (1.24-1.69). Symptoms with a statistically significant OR were: anorexia 2.81 (1.75-4.50), nausea/vomiting 2.19 (1.79-2.67), constipation 1.96 (1.77-2.18), flatulence 1.78 (1.48-2.14), dysphagia 1,72 (1.30-2.28), abdominal pain 1.69 (1.57-1.82), dyspepsia 1.56 (1.30-1.87), and heartburn 1.55 (1.26-1.92). CONCLUSIONS: Gastrointestinal comorbidity is very common in patients over 60 years-old with depression. Three-quarters of the patients have chronic gastrointestinal diseases or symptoms. The conditions with strongest associations are irritable bowel syndrome, congenital anomalies, other peptic ulcers, and diverticular disease. The symptoms with strongest associations are anorexia, nausea/vomiting, constipation, flatulence, dysphagia, abdominal pain, dyspepsia, and heartburn.

[Evaluation of budget design and execution, an instrument of performance-based budgeting: some experiences applied to health]. / Evaluaciones de diseño y ejecución presupuestal, un instrumento del presupuesto por resultados: algunas experiencias aplicadas en salud.

Since 2008, the evaluation of budget design and execution (EDEP for its acronym in Spanish) - one of the evaluations tools developed by the Peruvian Ministry of Economy and Finance (MEF) as part of the implementation of Performance Budgeting- seek to provide reliable information about design coherence and progress in the implementation of public interventions, in order to improve their management and make informed budget decisions. The EDEP methodology includes preparing an evaluation report and defining a matrix of commitments to improve performance. Commitments are defined based on the recommendation of the EDEP. The EDEP seeks to correct exiting problems in public programs and optimize their results. MEF tracks the fulfillment of these commitments and links together the analysis of public budget requests and the progress of these commitments. Now, almost 10 years after its implementation, 57 EDEP have been carried out in different sectors and 07 of them are related to health interventions such as: the comprehensive health system, vaccination service, normal births, acute respiratory infections and acute diarrheal diseases, among others. Beyond the discrepancies in the application of this tool, the EDEP and its matrix of commitments have allowed the use of the results of the evaluations and have become a mechanism to generate useful information to improve the public services.

Desde sus inicios en el año 2008, las evaluaciones de diseño y ejecución presupuestal (EDEP), uno de los instrumentos desarrollados por el Ministerio de Economía y Finanzas (MEF) en el marco de la implementación del presupuesto por resultados (PpR), buscan proporcionar información confiable acerca de la consistencia en el diseño y los avances en la implementación de las intervenciones públicas, con el fin de mejorar su gestión y tomar decisiones presupuestales informadas. Adicionalmente, las recomendaciones de las EDEP se traducen en una matriz de compromisos de mejora de desempeño, la cual constituye el medio a través del cual se materializan e incorporan las mejoras identificadas a la operación de las intervenciones evaluadas, con miras a optimizar sus resultados. El MEF realiza el seguimiento a la atención de estos compromisos y condiciona la revisión de solicitudes de recursos presupuestales de las entidades públicas al cumplimiento de estos compromisos. A casi 10 años de su implementación, se han realizado 57 EDEP de diferentes sectores, de las cuales siete están relacionadas a intervenciones en salud, entre las que se incluyen: el Sistema Integral de Salud, el servicio de vacunación, atención a partos normales, atención de infecciones respiratorias agudas y enfermedades diarreicas agudas. Más allá de las discrepancias en torno a la aplicación de este instrumento, las EDEP y sus matrices de compromisos han permitido la utilización de los resultados de las evaluaciones y se han convertido en un mecanismo para generar información válida que permita mejorar los servicios públicos en favor de la población.

Evaluaciones de diseño y ejecución presupuestal, un instrumento del presupuesto por resultados: algunas experiencias aplicadas en salud / Evaluation of budget design and execution, an instrument of performance-based budgeting: some experiences applied to health

RESUMEN Desde sus inicios en el año 2008, las evaluaciones de diseño y ejecución presupuestal (EDEP), uno de los instrumentos desarrollados por el Ministerio de Economía y Finanzas (MEF) en el marco de la implementación del presupuesto por resultados (PpR), buscan proporcionar información confiable acerca de la consistencia en el diseño y los avances en la implementación de las intervenciones públicas, con el fin de mejorar su gestión y tomar decisiones presupuestales informadas. Adicionalmente, las recomendaciones de las EDEP se traducen en una matriz de compromisos de mejora de desempeño, la cual constituye el medio a través del cual se materializan e incorporan las mejoras identificadas a la operación de las intervenciones evaluadas, con miras a optimizar sus resultados. El MEF realiza el seguimiento a la atención de estos compromisos y condiciona la revisión de solicitudes de recursos presupuestales de las entidades públicas al cumplimiento de estos compromisos. A casi 10 años de su implementación, se han realizado 57 EDEP de diferentes sectores, de las cuales siete están relacionadas a intervenciones en salud, entre las que se incluyen: el Sistema Integral de Salud, el servicio de vacunación, atención a partos normales, atención de infecciones respiratorias agudas y enfermedades diarreicas agudas. Más allá de las discrepancias en torno a la aplicación de este instrumento, las EDEP y sus matrices de compromisos han permitido la utilización de los resultados de las evaluaciones y se han convertido en un mecanismo para generar información válida que permita mejorar los servicios públicos en favor de la población.

ABSTRACT Since 2008, the evaluation of budget design and execution (EDEP for its acronym in Spanish) - one of the evaluations tools developed by the Peruvian Ministry of Economy and Finance (MEF) as part of the implementation of Performance Budgeting- seek to provide reliable information about design coherence and progress in the implementation of public interventions, in order to improve their management and make informed budget decisions. The EDEP methodology includes preparing an evaluation report and defining a matrix of commitments to improve performance. Commitments are defined based on the recommendation of the EDEP. The EDEP seeks to correct exiting problems in public programs and optimize their results. MEF tracks the fulfillment of these commitments and links together the analysis of public budget requests and the progress of these commitments. Now, almost 10 years after its implementation, 57 EDEP have been carried out in different sectors and 07 of them are related to health interventions such as: the comprehensive health system, vaccination service, normal births, acute respiratory infections and acute diarrheal diseases, among others. Beyond the discrepancies in the application of this tool, the EDEP and its matrix of commitments have allowed the use of the results of the evaluations and have become a mechanism to generate useful information to improve the public services.

Is the gas-phase OH+H2CO reaction a source of HCO in interstellar cold dark clouds? A kinetic, dynamic and modelling study.

Chemical kinetics of neutral-neutral gas-phase reactions at ultralow temperatures is a fascinating research subject with important implications on the chemistry of complex organic molecules in the interstellar medium (T∼10-100K). Scarce kinetic information is currently available for this kind of reactions at T<200 K. In this work we use the CRESU (Cinétique de Réaction en Ecoulement Supersonique Uniforme, which means Reaction Kinetics in a Uniform Supersonic Flow) technique to measure for the first time the rate coefficients (k) of the gas-phase OH+H2CO reaction between 22 and 107 K. k values greatly increase from 2.1×10-11 cm3 s-1 at 107 K to 1.2×10-10 cm3 s-1 at 22 K. This is also confirmed by quasi-classical trajectories (QCT) at collision energies down to 0.1 meV performed using a new full dimension and ab initio potential energy surface, recently developed which generates highly accurate potential and includes long range dipole-dipole interactions. QCT calculations indicate that at low temperatures HCO is the exclusive product for the OH+H2CO reaction. In order to revisit the chemistry of HCO in cold dense clouds, k is reasonably extrapolated from the experimental results at 10K (2.6×10-10 cm3 s-1). The modeled abundances of HCO are in agreement with the observations in cold dark clouds for an evolving time of 105-106 yrs. The different sources of production of HCO are presented and the uncertainties in the chemical networks discussed. This reaction can be expected to be a competitive process in the chemistry of prestellar cores. The present reaction is shown to account for a few percent of the total HCO production rate. Extensions to photodissociation regions and diffuse clouds environments are also commented.

Trans-cis molecular photoswitching in interstellar Space.

As many organic molecules, formic acid (HCOOH) has two conformers (trans and cis). The energy barrier to internal conversion from trans to cis is much higher than the thermal energy available in molecular clouds. Thus, only the most stable conformer (trans) is expected to exist in detectable amounts. We report the first interstellar detection of cis-HCOOH. Its presence in ultraviolet (UV) irradiated gas exclusively (the Orion Bar photodissociation region), with a low trans-to-cis abundance ratio of 2.8 ± 1.0, supports a photoswitching mechanism: a given conformer absorbs a stellar photon that radiatively excites the molecule to electronic states above the interconversion barrier. Subsequent fluorescent decay leaves the molecule in a different conformer form. This mechanism, which we specifically study with ab initio quantum calculations, was not considered in Space before but likely induces structural changes of a variety of interstellar molecules submitted to UV radiation.

Ionization fraction and the enhanced sulfur chemistry in Barnard 1.

CONTEXT: Barnard B1b has revealed as one of the most interesting globules from the chemical and dynamical point of view. It presents a rich molecular chemistry characterized by large abundances of deuterated and complex molecules. Furthermore, it hosts an extremely young Class 0 object and one candidate to First Hydrostatic Core (FHSC) proving the youth of this star forming region. AIMS: Our aim is to determine the cosmic ray ionization rate, [Formula: see text], and the depletion factors in this extremely young star forming region. These parameteres determine the dynamical evolution of the core. METHODS: We carried out a spectral survey towards Barnard 1b as part of the IRAM Large program ASAI using the IRAM 30-m telescope at Pico Veleta (Spain). This provided a very complete inventory of neutral and ionic C-, N- and S- bearing species with, up to our knowledge, the first secure detections of the deuterated ions DCS+ and DOCO+. We use a state-of-the-art pseudo-time-dependent gas-phase chemical model that includes the ortho and para forms of [Formula: see text] and [Formula: see text] to determine the local value of the cosmic ray ionization rate and the depletion factors. RESULTS: Our model assumes n(H2)=105 cm-3 and T k =12 K, as derived from our previous works. The observational data are well fitted with ζH2 between 3×10-17 s-1 and 10-16 s-1, and the following elemental abundances: O/H=3 10-5, N/H=6.4-8 10-5, C/H=1.7 10-5 and S/H between 6.0 10-7 and 1.0 10-6. The large number of neutral/protonated species detected, allows us to derive the elemental abundances and cosmic ray ionization rate simultaneously. Elemental depletions are estimated to be ~10 for C and O, ~1 for N and ~25 for S. CONCLUSIONS: Barnard B1b presents similar depletions of C and O than those measured in pre-stellar cores. The depletion of sulfur is higher than that of C and O but not as extreme as in cold cores. In fact, it is similar to the values found in some bipolar outflows, hot cores and photon-dominated regions. Several scenarios are discussed to account for these peculiar abundances. We propose that it is the consequence of the initial conditions (important outflows and enhanced UV fields in the surroundings) and a rapid collapse (~0.1 Myr) that permits to maintain most S- and N-bearing species in gas phase to great optical depths. The interaction of the compact outflow associated with B1b-S with the surrounding material could enhance the abundances of S-bearing molecules, as well.

Role of COX-2-derived PGE2 on vascular stiffness and function in hypertension.

BACKGROUND AND PURPOSE: Prostanoids derived from COX-2 and EP receptors are involved in vascular remodelling in different cardiovascular pathologies. This study evaluates the contribution of COX-2 and EP1 receptors to vascular remodelling and function in hypertension. EXPERIMENTAL APPROACH: Spontaneously hypertensive rats (SHR) and angiotensin II (AngII)-infused (1.44 mg · kg(-1) · day(-1), 2 weeks) mice were treated with the COX-2 inhibitor celecoxib (25 mg · kg(-1) · day(-1) i.p) or with the EP1 receptor antagonist SC19220 (10 mg · kg(-1) · day(-1) i.p.). COX-2(-/-) mice with or without AngII infusion were also used. KEY RESULTS: Celecoxib and SC19220 treatment did not modify the altered lumen diameter and wall : lumen ratio in mesenteric resistance arteries from SHR-infused and/or AngII-infused animals. However, both treatments and COX-2 deficiency decreased the augmented vascular stiffness in vessels from hypertensive animals. This was accompanied by diminished vascular collagen deposition, normalization of altered elastin structure and decreased connective tissue growth factor and plasminogen activator inhibitor-1 gene expression. COX-2 deficiency and SC19220 treatment diminished the increased vasoconstrictor responses and endothelial dysfunction induced by AngII infusion. Hypertensive animals showed increased mPGES-1 expression and PGE2 production in vascular tissue, normalized by celecoxib. Celecoxib treatment also decreased AngII-induced macrophage infiltration and TNF-α expression. Macrophage conditioned media (MCM) increased COX-2 and collagen type I expression in vascular smooth muscle cells; the latter was reduced by celecoxib treatment. CONCLUSIONS AND IMPLICATIONS: COX-2 and EP1 receptors participate in the increased extracellular matrix deposition and vascular stiffness, the impaired vascular function and inflammation in hypertension. Targeting PGE2 receptors might have benefits in hypertension-associated vascular damage.

Early establishment response of different Pinus nigra ssp. salzmanii seed sources on contrasting environments: Implications for future reforestation programs and assisted population migration.

Forest restoration constitutes an important issue within adaptive environmental management for climate change at global scale. However, effective implementation of these programs can only be achieved by revising current seed transfer guidelines, as they lack inherent spatial and temporal dynamics associated with climate change. In this sense, provenance trials may provide key information on the relative performance of different populations and/or genotypes under changing ecological conditions. This study addresses a methodological approach to evaluate early plantation performance and the consequent phenotypic plasticity and the pattern of the adaptation of different seed sources in contrasting environments. To this end, six seed sources of Salzmann pine were tested at three contrasting trial sites testing a hypothetical assisted population migration. Adaptation at each site was assessed through Joint Regression and Additive Main effect and Multiplication Interaction (AMMI) models. Most of the observed variation was attributed to the environment (above 90% for all traits), even so genotype and genotype by environment interaction (GxE) were significant. Seedlings out-planted under better site conditions did not differ in survival but in height growth. However, on sites with higher constraints, survival differed among seed sources and diameter growth was high. The adaptation analyses (AMMI) indicated that the cold-continental seed source 'Soria' performed as a generalist seed source, whereas 'Cordilleras Béticas', the southernmost seed source, was more adapted to harsh environments (frost and drought) in terms of survival. The results supported partially the hypothesis that assisted migration of seed sources makes sense within limited transfer distances, and this was reinforced by the GxE results. The present study could be valuable to address adaptive transfer of seedings in ecological restoration and to determine the suitable seed sources for reforestation programs and assisted population migration under climatic changes. The reported results are based on 3 years' data and need to be considered in this context.

Methionine synthase reductase deficiency (CblE): A report of two patients and a novel mutation.

IMPORTANCE: Functional methionine synthase reductase deficiency, also known as cobalamin E disorder, is a rare autosomal recessive inherited disease that results in an impaired remethylation of homocysteine to methionine. It presents with macrocytic anemia, hyperhomocysteinemia, and hypomethioninemia, and may also be accompanied with neurological impairment. CLINICAL PRESENTATION: We describe two new cases of unrelated girls with megaloblastic anemia misclassified at first as congenital dyserythropoietic anemia with development of neurologic dysfunction in one of them. INTERVENTION: The posterior finding of biochemical features (hyperhomocysteinemia and hypomethioninemia) focused the diagnosis on the inborn errors of intracellular vitamin B12. Subsequent molecular analysis of the methionine synthase reductase (MTRR) gene revealed compound heterozygosity for a transition c.1361C > T (p.Ser454Leu) and another, not yet described in literature, c.1677-1G > A (p.Glu560fs) in one patient, and a single homozygosis mutation, c.1361C > T (p.Ser545Leu) in the other one. These mutations confirmed the diagnosis of cobalamin E deficiency. CONCLUSION: Treatment with hydroxocobalamin in combination with betaine appears to be useful for hematological improvement and prevention of brain disabilities in CblE-affected patients. Our study widens the clinical, molecular, metabolic, and cytological knowledge of deficiency MTRR enzyme.

HuR mediates the synergistic effects of angiotensin II and IL-1ß on vascular COX-2 expression and cell migration.

BACKGROUND AND PURPOSE: Angiotensin II (AngII) and IL-1ß are involved in cardiovascular diseases through the induction of inflammatory pathways. HuR is an adenylate- and uridylate-rich element (ARE)-binding protein involved in the mRNA stabilization of many genes. This study investigated the contribution of HuR to the increased expression of COX-2 induced by AngII and IL-1ß and its consequences on VSMC migration and remodelling. EXPERIMENTAL APPROACH: Rat and human VSMCs were stimulated with AngII (0.1 µM) and/or IL-1ß (10 ng · mL(-1)). Mice were infused with AngII or subjected to carotid artery ligation. mRNA and protein levels were assayed by quantitative PCR, Western blot, immunohistochemistry and immunofluorescence. Cell migration was measured by wound healing and transwell assays. KEY RESULTS: In VSMCs, AngII potentiated COX-2 and tenascin-C expressions and cell migration induced by IL-1ß. This effect of AngII on IL-1ß-induced COX-2 expression was accompanied by increased COX-2 3' untranslated region reporter activity and mRNA stability, mediated through cytoplasmic HuR translocation and COX-2 mRNA binding. These effects were blocked by ERK1/2 and HuR inhibitors. VSMC migration was reduced by blockade of ERK1/2, HuR, COX-2, TXAS, TP and EP receptors. HuR, COX-2, mPGES-1 and TXAS expressions were increased in AngII-infused mouse aortas and in carotid-ligated arteries. AngII-induced tenascin-C expression and vascular remodelling were abolished by celecoxib and by mPGES-1 deletion. CONCLUSIONS AND IMPLICATIONS: The synergistic induction of COX-2 by AngII and IL-1ß in VSMCs involves HuR through an ERK1/2-dependent mechanism. The HuR/COX-2 axis participates in cell migration and vascular damage. HuR might be a novel target to modulate vascular remodelling.

Toll-like receptor 4 contributes to vascular remodelling and endothelial dysfunction in angiotensin II-induced hypertension.

BACKGROUND AND PURPOSE: Toll-like receptor 4 (TLR4) signalling contributes to inflammatory cardiovascular diseases, but its role in hypertension and the associated vascular damage is not known. We investigated whether TLR4 activation contributed to angiotensin II (AngII)-induced hypertension and the associated vascular structural, mechanical and functional alterations. EXPERIMENTAL APPROACH: AngII was infused (1.44 mg · kg(-1) · day(-1), s.c.) for 2 weeks in C57BL6 mice, treated with a neutralizing anti-TLR4 antibody or IgG (1 µg · day(-1); systolic BP (SBP) and aortic cytokine levels were measured. Structural, mechanical and contractile properties of aortic and mesenteric arterial segments were measured with myography and histology. RT-PCR and Western blotting were used to analyse these tissues and cultured vascular smooth muscle cells (VSMC) from hypertensive rats (SHR). KEY RESULTS: Aortic TLR4 mRNA levels were raised by AngII infusion. Anti-TLR4 antibody treatment of AngII-treated mice normalised: (i) increased SBP and TNF-α, IL-6 and CCL2 levels; (ii) vascular structural and mechanical changes; (iii) altered aortic phenylephrine- and ACh-induced responses; (iv) increased NOX-1 mRNA levels, superoxide anion production and NAD(P)H oxidase activity and effects of catalase, apocynin, ML-171 and Mito-TEMPO on vascular responses; and (v) reduced NO release and effects of L-NAME on phenylephrine-induced contraction. In VSMC, the MyD88 inhibitor ST-2825 reduced AngII-induced NAD(P)H oxidase activity. The TLR4 inhibitor CLI-095 reduced AngII-induced increased phospho-JNK1/2 and p65 NF-κB subunit nuclear protein expression. CONCLUSIONS AND IMPLICATIONS: TLR4 up-regulation by AngII contributed to the inflammation, endothelial dysfunction, vascular remodelling and stiffness associated with hypertension by mechanisms involving oxidative stress. MyD88-dependent activation and JNK/NF-κB signalling pathways participated in these alterations.

Direct cost of management and treatment of active systemic lupus erythematosus and its flares in Spain: the LUCIE Study.

BACKGROUND AND OBJECTIVE: The cost of control and management of Systemic Lupus Erythematosus (SLE) in Spain is unknown. This study has aimed to describe the healthcare resources associated to control and treatment of LES and its flares and to estimate the associated direct costs. PATIENTS AND METHODS: This was a European, multicentric, retrospective study (2008-2010) carried out with the participation of 5 hospitals in Spain with experience in SLE. Adult SLE patients (ACR criteria), with positive auto-antibodies (ANA and/or anti-ds-DNA) and active disease were included. Patients were stratified into severe and non-severe SLE. Direct healthcare costs were estimated with resources used and their unit costs. RESULTS: Seventy-five out of 79 SLE patients were analyzed. Of these, 52% had severe disease, 91.9% were females and 90.7% were Caucasian. Mean (SD) age was 41.0 (14.5) years. Annual direct cost per patient related to SLE management was €5,968 (7,038) and €3,604 (5,159) for severe and non-severe patients, respectively (P=.002). Costs related to hospitalizations, pharmacological treatment, visits to specialists, and laboratory tests were higher for patients with severe disease. At least one flare during the observation period was present in 90.7% of patients. Severe flares were a significant predictor of increase in cost. CONCLUSIONS: The cost associated with SLE control and treatment is higher for severe SLE patients. Insufficient control of the disease activity results in an increase in flares. Its presence is related to an increase in costs, hospitalization being the major component.

A new accurate and full dimensional potential energy surface of H5(+) based on a triatomics-in-molecules analytic functional form.

In this work a reliable full nine-dimensional potential energy surface for studying the dynamics of H(5)(+) is constructed, which is completely symmetric under any permutation of the nuclei. For this purpose, we develop a triatoms-in-molecules method as an extension of the more common diatoms-in-molecules one, which allows a very accurate description of the asymptotic regions by including correctly the charge-induced dipole and quadrupole interactions. Moreover, this treatment provides a semiquantitative description of all the topological features of the global potential compared with coupled cluster results. In particular, the hop of the proton between two H(2) fragments produces a double well in the potential. This resonant structure involving the five atoms produces a stabilization, lowering the barrier, and the triatoms-in-molecules yields to a barrier significantly higher than the ab initio results. Therefore, to improve the triatomics-in-molecules potential surface, two five-body terms are added, which are fitted to more than 110,000 coupled-cluster ab initio points. The global potential energy surface thus obtained in this work has an overall root mean square error of 0.079 kcal/mol for energies below 27 kcal/mol above the global well. The features of the potential are described and compared with previous available surfaces.

Differential cross sections and product rotational polarization in A + BC reactions using wave packet methods: H+ + D2 and Li + HF examples.

The state-to-state differential cross sections for some atom + diatom reactions have been calculated using a new wave packet code, MAD-WAVE3, which is described in some detail and uses either reactant or product Jacobi coordinates along the propagation. In order to show the accuracy and efficiency of the coordinate transformation required when using reactant Jacobi coordinates, as recently proposed [ J. Chem. Phys. 2006 , 125 , 054102 ], the method is first applied to the H + D(2) reaction as a benchmark, for which exact time-independent calculations are also performed. It is found that the use of reactant coordinates yields accurate results, with a computational effort slightly lower than that when using product coordinates. The H(+) + D(2) reaction, with the same masses but a much deeper insertion well, is also studied and exhibits a completely different mechanism, a complex-forming one which can be treated by statistical methods. Due to the longer range of the potential, product Jacobi coordinates are more efficient in this case. Differential cross sections for individual final rotational states of the products are obtained based on exact dynamical calculations for some selected total angular momenta, combined with the random phase approximation to save the high computational time required to calculate all partial waves with very long propagations. The results obtained are in excellent agreement with available exact time-independent calculations. Finally, the method is applied to the Li + HF system for which reactant coordinates are very well suited, and quantum differential cross sections are not available. The results are compared with recent quasiclassical simulations and experimental results [J. Chem. Phys. 2005, 122, 244304]. Furthermore, the polarization of the product angular momenta is also analyzed as a function of the scattering angle.

A density-division embedding potential inversion technique.

A new method is proposed to partition the density of a system in two portions. The density on each subsystem is the solution of a Fock equation modified by the addition of an embedding potential. This embedding potential is obtained iteratively by minimizing the difference between the electronic densities of the total system and the sum of the subsystems. Thus, the electronic density partition and the embedding potential are obtained at the same time within the procedure, guaranteeing the v-representability of the densities partitioned. This fact is a considerable improvement of a recently proposed embedding potential inversion technique, [O. Roncero, M. P. de Lara-Castells, P. Villarreal, F. Flores, J. Ortega, M. Paniagua, and A. Aguado, J. Chem. Phys. 129, 184104 (2008)], in which the embedding potential is obtained once the electronic density is previously partitioned. The method is first applied to a linear H(10) chain to illustrate how it works. The orbitals obtained are localized on each subsystem, and can be used to include local electronic correlation with currently available ab initio programs. Finally, the method is applied to include the electronic correlation needed to describe the van der Waals interaction between H(10) chains and H(2) molecules, of approximately 12 meV, giving very accurate results.

Mechanism of molecular hydrogen dissociation on gold chains and clusters as model prototypes of nanostructures.

The reactivity of H(2) on several gold clusters is studied using density functional theory with generalized gradient approximation methods, as model systems designed to study the main effects determining their catalytic properties under controlled conditions. Border effects are studied in finite linear gold chains of increasing size and compared with the corresponding periodic systems. In these linear chains, the reaction can proceed with no barrier along the minimum energy path, presenting a deep chemisorption well of approximately 1.4 eV. The mechanism presents an important dependence on the initial attacking site of the chain. Linear Au(4) chains joined to model-nanocontacts, formed by 2 or 3 gold atoms, in a planar triangle or in a pyramid, respectively, are also studied. The reaction barriers found in these two cases are approximately 0.24 and 0.16 eV, respectively, corresponding to H(2) attacking the more coordinated edge atom of the linear chain. The study is extended to planar clusters with coordinations IV and VI, for which higher H(2) dissociation barriers are found. However, when the planar gold clusters are folded, and the Au-Au distances elongated, the reactivity increases considerably. This is not due to a change of coordination, but to a larger flexibility of the gold orbitals to form bonds with hydrogen atoms, when the planar sd-hybridization is broken. Finally, it is concluded that the major factor determining the reactivity of gold clusters is not strictly the coordination of gold atoms but their binding structure and some border effects.