Photoionization of Oriented HD(1Σ+) Yields Vibrating HD+(2Σ+) with Charge Breathing and Small Charge Transfer.

The eigenfunctions of the Hamiltonian associated with the oriented vibrating HD+(2Σ+) ion are calculated beyond the Born-Oppenheimer approximation in the nuclear frame. This makes it possible to study the fully correlated electron-nuclear dynamics of the HD+(2Σ+) after ionization of the HD(1Σ+) molecule. The dynamics is then characterized by the time-dependent probability densities and flux densities of the individual particles, i.e., deuteron, proton, and electron. The flux densities confirm that, although the electric dipole moment changes over time, there is no charge migration, as might be expected from the separation of energy levels of the vibronic states. Instead, the variations of the electric dipole moment over time are caused by small charge transfer and asymmetric charge vibration. Fourier transforms of the time-dependent probability and flux densities uncover the net asymmetric effective potential acting on the electron.

A deep LSTM network for the Spanish electricity consumption forecasting.

Nowadays, electricity is a basic commodity necessary for the well-being of any modern society. Due to the growth in electricity consumption in recent years, mainly in large cities, electricity forecasting is key to the management of an efficient, sustainable and safe smart grid for the consumer. In this work, a deep neural network is proposed to address the electricity consumption forecasting in the short-term, namely, a long short-term memory (LSTM) network due to its ability to deal with sequential data such as time-series data. First, the optimal values for certain hyper-parameters have been obtained by a random search and a metaheuristic, called coronavirus optimization algorithm (CVOA), based on the propagation of the SARS-Cov-2 virus. Then, the optimal LSTM has been applied to predict the electricity demand with 4-h forecast horizon. Results using Spanish electricity data during nine years and half measured with 10-min frequency are presented and discussed. Finally, the performance of the proposed LSTM using random search and the LSTM using CVOA is compared, on the one hand, with that of recently published deep neural networks (such as a deep feed-forward neural network optimized with a grid search) and temporal fusion transformers optimized with a sampling algorithm, and, on the other hand, with traditional machine learning techniques, such as a linear regression, decision trees and tree-based ensemble techniques (gradient-boosted trees and random forest), achieving the smallest prediction error below 1.5%.

Comprehensive management of risk factors in peripheral vascular disease. Expert consensus.

INTRODUCTION: There is currently a degree of divergence among the main clinical practice guidelines on the management of risk factors for peripheral arterial disease (PAD). This project aims to gain understanding of the management of PAD risk factors in clinical practice and to reach a multidisciplinary consensus on the strategies to be followed in order to optimize its identification, treatment, and follow-up. METHODOLOGY: A multidisciplinary consensus following the Delphi methodology. RESULTS: Professionals (n = 130) with extensive experience in PAD participated in this consultation. The results suggest that in order to optimize the control of risk factors, efforts should be aimed at: (1) promoting the involvement and awareness of all specialists in the identification of and screening for the disease; (2) guaranteeing the possibility of evaluating the ankle-brachial index (ABI) in all the medical specialties involved; (3) promoting strategies for patients to quit smoking through the use of drugs, programs, or referrals to specialized units; (4) promoting an appropriate Mediterranean-based diet and the prescription of daily exercise; (5) raising awareness of the importance of ensuring LDL cholesterol values below 70 mg/dL, especially in symptomatic but also in asymptomatic patients (<55 mg/dL following the publication of the ESC/EAS guide); (6) recommending the use of antiplatelet therapy in asymptomatic patients with diabetes mellitus (DM) and/or a pathological ABI; and (7) protocolizing the annual evaluation of ABI in high-risk patients. CONCLUSION: This document presents the 22 agreed-upon strategies which are intended to help professionals optimize multidisciplinary management of PAD risk factors.

Presence and significance of intestinal unicellular parasites in a morbidly obese population.

BACKGROUND: Obesity is a chronic disease whose pathogenesis has been related to changes in the intestinal microbiota. Yet, the role of protozoa and other unicellular eukaryotic parasites in this microenvironment is still largely unknown. Their presence within the gut ecosystem in obese subjects warrants further study, as well as their influence on the host metabolism and comorbidities. METHODS: Herein, a single center, cross-sectional study of 104 obese individuals was performed to assess the presence of six intestinal unicellular parasites in stool using a commercially available kit, and to evaluate its relationship with the presence of abdominal symptoms, metabolic comorbidities, variations in body composition and nutritional deficiencies. RESULTS: The overall parasitic colonization rate was 51%, with Blastocystis sp., identified as the most frequent (44.2%), followed by Dientamoeba fragilis (11.5%) and Giardia intestinalis (8.7%), and significantly related to the consumption of ecological fruits and vegetables. Contrary to what previous studies pointed out, colonization with parasites species was significantly associated with fewer abdominal symptoms and depositions per day. The presence of parasites did not correlate with any nutritional deficiencies nor differences in body composition, while it did with significant lower HOMA-IR levels and a lower trend towards metabolic syndrome. CONCLUSION: Obese subjects frequently harbor unicellular enteric parasites, apparently without clinical nor nutritional harm. This evidence suggests that carrying these microorganisms, from an endocrinological perspective, has a beneficial effect, especially on insulin resistance and possibly on the development of related comorbidities.

Resumen ejecutivo: Documento de posicionamiento: evaluación y manejo de la hipoglucemia en el paciente con diabetes mellitus 2020. Grupo de Trabajo de Diabetes Mellitus de la Sociedad Española de Endocrinología y Nutrición / Executive summary: Position document: Evaluation and management of hypoglycemia in the patient with diabetes mellitus 2020. Diabetes Mellitus Working Group of the Spanish Society of Endocrinology and Nutrition

Proporcionar unas recomendaciones prácticas para la evaluación y el manejo de la hipoglucemia en pacientes con diabetes mellitus. Miembros del Grupo de Trabajo de Diabetes Mellitus de la Sociedad Española de Endocrinología y Nutrición (SEEN). Las recomendaciones se formularon según el sistema Grading of Recommendations, Assessment, Development, and Evaluation (GRADE) para establecer tanto la fuerza de las recomendaciones como el grado de evidencia. Se realizó una búsqueda sistemática en MEDLINE (PubMed) de la evidencia disponible para cada tema, y se revisaron artículos escritos en inglés y castellano con fecha de inclusión hasta el 28 de febrero de 2020. En este resumen ejecutivo incluimos la evidencia reciente incorporada desde 2013. El documento establece unas recomendaciones prácticas basadas en la evidencia acerca de la evaluación y manejo de la hipoglucemia en pacientes con diabetes mellitus.

To provide practical recommendations for the evaluation and management of hypoglycemia in patients with diabetes mellitus. Members of the Diabetes Mellitus Working Group of the Spanish Society of Endocrinology and Nutrition (SEEN). The recommendations were made based on the Grading of Recommendations, Assessment, Development and Evaluation (GRADE) system to establish both the strength of the recommendations and the level of evidence. A systematic search was made in MEDLINE (PubMed) for the available evidence on each subject, and articles written in English and Spanish with an inclusion date up to 28 February 2020 were reviewed. This executive summary takes account of the evidence incorporated since 2013. The document establishes practical evidence-based recommendations regarding the evaluation and management of hypoglycemia in patients with diabetes mellitus.

Coronavirus Optimization Algorithm: A Bioinspired Metaheuristic Based on the COVID-19 Propagation Model.

This study proposes a novel bioinspired metaheuristic simulating how the coronavirus spreads and infects healthy people. From a primary infected individual (patient zero), the coronavirus rapidly infects new victims, creating large populations of infected people who will either die or spread infection. Relevant terms such as reinfection probability, super-spreading rate, social distancing measures, or traveling rate are introduced into the model to simulate the coronavirus activity as accurately as possible. The infected population initially grows exponentially over time, but taking into consideration social isolation measures, the mortality rate, and number of recoveries, the infected population gradually decreases. The coronavirus optimization algorithm has two major advantages when compared with other similar strategies. First, the input parameters are already set according to the disease statistics, preventing researchers from initializing them with arbitrary values. Second, the approach has the ability to end after several iterations, without setting this value either. Furthermore, a parallel multivirus version is proposed, where several coronavirus strains evolve over time and explore wider search space areas in less iterations. Finally, the metaheuristic has been combined with deep learning models, to find optimal hyperparameters during the training phase. As application case, the problem of electricity load time series forecasting has been addressed, showing quite remarkable performance.

Hepatic and pancreatic fat as imaging biomarkers of metabolic syndrome. / Valoración de la grasa hepática y pancreática como biomarcadores de imagen en el síndrome metabólico.

OBJECTIVE: To objectively evaluate hepatic and pancreatic involvement in metabolic syndrome through magnetic resonance imaging (MRI) biomarkers. MATERIAL AND METHODS: From an initial retrospective sample of 407 patients diagnosed with metabolic syndrome studied by MRI in a single center during a 2-year period, 154 were excluded because of a lack of clinical and/or laboratory data, pancreatic abnormalities, or inadequate quality of MRI studies. To measure hepatic and pancreatic fat, we used chemical shift imaging (in-phase and out-of-phase), measuring the fat fraction (%) in regions of interest in the pancreas and liver. Associations between the fat fraction and selected clinical and laboratory variables were assessed with beta regression models. RESULTS: In the end, 253 patients were included. The hepatic fat fraction was 4.9% and the pancreatic fat fraction was 7.9%. We found no significant associations between the hepatic fat fraction and any of the clinical or laboratory variables. However, the pancreatic fat fraction was positively associated with age (OR=1.025, p<0.001) and baseline glucose (OR=1.005, p<0.001). Patients with diabetes had higher values of pancreatic fat fraction (OR=2.64, p=0.038). Pancreatic fat fraction and hepatic fat fraction were positively associated (OR=69.44, p<0.001). CONCLUSIONS: Pancreatic steatosis can be considered a marker of metabolic syndrome and diabetes. Quantitative MRI enables the diagnosis and grading of fatty pancreas through simple chemical shift techniques.

Intensified blood glucose treatment in diabetic patients undergoing a liver transplant: impact on graft evolution at 3 months and at 5 years.

PURPOSE: The debate about the impact of intensified hyperglycemia treatment is still ranging. The main objective was to assess whether intensive glycemic control in hospitalized diabetic patients undergoing a liver transplant is associated with a lower rate of graft rejection at 3 months and at 5 years post-transplant. METHODS: Cross-sectional study comparing a cohort of patients undergoing liver transplant in 2010 and 2011, in whom an intensive insulin protocol was applied, with a retrospective group of patients undergoing a liver transplant in 2005 and 2006, in whom a conventional insulin protocol was applied. Both diabetics and non-diabetics were compared. As intensive insulin therapy is applied mainly in diabetic patients, it is expected that, when comparing both periods, the treatment would only benefit those patients. RESULTS: The logistic regression model showed a statistically significant interaction between the treatment group and the presence of diabetes for the rejection rate 3 months and 5 years post-transplant. At both time points, the intensive insulin treatment group had lower rejection rates in the case of diabetic patients, which did not occur in non-diabetic patients. CONCLUSIONS: Our study shows a decrease in the rate of liver graft rejection in diabetic patients undergoing intensive insulin treatment.

Nutritional screening in a case management program for community-living older individuals at high risk of hospital admission.

BACKGROUND: The prevalence of malnutrition in older persons depends on the healthcare setting. In recent years, hospital-based case management programs (CM Programs) targeting individuals in the community with chronic multimorbidity and high use of hospital resources (admissions or emergency visits) have been developed in many countries to reduce the need for complex health care. The objective of this study was to assess the prevalence of risk of malnutrition, using the Short Form of the Mini-Nutritional assessment, of community dwelling patients included in a chronic CM Program. Factors associated with malnutrition risk were also explored. METHODS: Patients included in a hospital-based integrated CM Program for older persons at high risk for hospital readmission after an index admission were studied. MNA-SF was used at program inclusion to assess the risk of malnutrition. An array of factors potentially associated with malnutrition were explored (including feeding route, use of dental prosthesis, dysphagia, consistency of foods, specific therapeutic diets, use of oral nutritional supplements, polypharmacy, falls, and other diseases and geriatric syndromes). RESULTS: 791 participants were included, mean age 79.8 years, 50.1% females. Risk of malnutrition was present in 44.9%. Participants at risk of malnutrition were more frequently female, had a lower BMI, were less likely to be fed orally and used more nutritional supplements. They also had a higher prevalence of dysphagia, needing changes in food consistency or using specific therapeutic diets, and had dementia or cancer more frequently. They also showed a higher need for palliative care. CONCLUSIONS: Risk of malnutrition in patients included in a CM Program is higher than in non-selected community dwelling older individuals. This information may help inform screening policies in similar populations at risk of hospital readmission.

Algorithm based on the Thomson problem for determination of equilibrium structures of metal nanoclusters.

A new algorithm for the determination of equilibrium structures suitable for metal nanoclusters is proposed. The algorithm performs a stochastic search of the minima associated with the nuclear potential energy function restricted to a sphere (similar to the Thomson problem), in order to guess configurations of the nuclear positions. Subsequently, the guessed configurations are further optimized driven by the total energy function using the conventional gradient descent method. This methodology is equivalent to using the valence shell electron pair repulsion model in guessing initial configurations in the traditional molecular quantum chemistry. The framework is illustrated in several clusters of increasing complexity: Cu7, Cu9, and Cu11 as benchmark systems, and Cu38 and Ni9 as novel systems. New equilibrium structures for Cu9, Cu11, Cu38, and Ni9 are reported.

Prevalence of sarcopenia in a media and long stay Unit. / Prevalencia de sarcopenia en una unidad de media y larga estancia.

BACKGROUND: Sarcopenia is characterized by the loss of skeletal muscle mass and strength and represents a risk factor for frailty, loss of independence and physical disabilities. This study aimed to assess the prevalence of sarcopenia in a population of patients admitted to a media and long-stay unit. PATIENTS AND METHODS: Descriptive, cross-sectional observational study that included 166 patients over 18 years who were admitted consecutively for a year to palliative care, convalescence or rehabilitation. Administrative and anthropometric data were recorded. Sarcopenia detection was performed by assessing the strength in the scapular and pelvic girdle muscles, grip strength in the hands, muscle mass and physical functional capacity. RESULTS: The overall prevalence of sarcopenia was 77.6%. Most patients had severe sarcopenia (91.2%), with reduced levels of the 3 assessed parameters: muscle strength (88.2%), muscle mass (85.5%) and physical performance (94.70%). CONCLUSION: The prevalence of sarcopenia in patients admitted to our media and long-stay unit is higher than that reported in noninstitutionalized populations, and often has a significant degree of severity.

Three-dimensional continuation study of convection in a tilted rectangular enclosure.

A continuation method developed from a three-dimensional spectral finite element code is used to study natural convection in a tilted rectangular cavity. The cavity has its length equal to two times the side of its square cross section and it contains a fluid with a Prandtl number Pr = 1. A detailed bifurcation diagram is first obtained in the case without inclination in order to get the sequence of the different branches of solutions and determine the stable solutions. The focus is then put on the stable solutions in the inclined cavity, when the tilt occurs around its longest axis. The subtle changes induced by the tilt on the convective system are clarified. Three different stable solutions are obtained: the longitudinal roll L- solution (with the same sense of rotation as the inclination angle), which develops smoothly from zero Rayleigh number on the leading branch; the longitudinal roll L+ solution (with a sense of rotation opposite to the inclination angle), which is on a disconnected branch and is stabilized beyond a secondary bifurcation point; the oblique roll O ± solutions (corresponding to transverse roll solutions perturbed by the longitudinal flow induced by the tilt), which quickly appear beyond saddle-node points on new disconnected branches. The domain of existence of these stable solutions is eventually obtained and described in the Rayleigh number-inclination parameter space. Finally, the Nusselt number is determined as a function of the inclination at a constant Rayleigh number for the different stable solutions. The Nusselt number is maximum at an inclination of 49.55° for the leading longitudinal roll L- solution.

Computation of the electronic flux density in the Born-Oppenheimer approximation.

A molecule in the electronic ground state described in the Born­Oppenheimer approximation (BOA) by the wave function ΨBO = Φ0χ0 (where Φ0 is the time-independent electronic energy eigenfunction and χ0 is a time-dependent nuclear wave packet) exhibits a nonzero nuclear flux density, whereas it always displays zero electronic flux density (EFD), because the electrons are in a stationary state. A hierarchical approach to the computation of the EFD within the context of the BOA, which utilizes only standard techniques of quantum chemistry (to obtain Φ0) and quantum dynamics (to describe the evolution of χ0 on the ground-state potential energy surface), provides a resolution of this puzzling, nonintuitive result. The procedure is applied to H2(+) oriented parallel with the z-axis and vibrating in the ground state (2)Σg(+). First, Φ0 and χ0 are combined by the coupled-channels technique to give the normally dominant z-component of the EFD. Imposition of the constraints of electronic continuity, cylindrical symmetry of Φ0 and two boundary conditions on the EFD through a scaling procedure yields an improved z-component, which is then used to compute the complementary orthogonal ρ-component. The resulting EFD agrees with its highly accurate counterpart furnished by a non-BOA treatment of the system.

Detection of glucose abnormalities in patients with acute coronary heart disease: study of reliable tools in clinical practice.

AIM: To investigate the prevalence of glucose abnormalities in patients with acute coronary syndrome and to assess the reliability of certain clinical or analytical variables to predict a pathologic result of oral glucose tolerance test (OGTT) at 3 months from discharge. SUBJECTS AND METHODS: Prospective study of 102 patients admitted to the coronary care units. Patients were classified according to the American Diabetes Association criteria. Three months after discharge, an OGTT was performed to non-diabetic patients. RESULTS: Forty-six (45.1%) patients were identified as diabetic (5 previously undiagnosed) and 56 (54.9%) as non-diabetic. OGTT identified 22% of diabetes, 33% of impaired glucose tolerance, and 45% of normal glucose tolerance. Fasting glucose (r=0.55, p<0.001), glycated hemoglobin (HbA1c) (r=0.46, p<0.001), low HDL cholesterol (HDLc) levels (r=-0.34, p<0.02), waist-hip ratio (r=0.45, p<0.01), high systolic blood pressure (r=0.5, p<0.01), and presence of acute myocardial infarction (r=0.46, p<0.001) at admission resulted significant to predict a pathologic result of OGTT. CONCLUSIONS: Glucose abnormalities are frequent in acute coronary syndrome patients. Certain clinical and analytical markers at admission such as fasting glucose, HbA1c, HDL-c<40 mg/dl, waist-hip ratio, and systolic blood pressure, are useful to recognize patients with a higher predisposition to present a pathologic result in OGTT at 3 months from discharge.

Attosecond control in photoionization of hydrogen molecules.

We report experiments where hydrogen molecules were dissociatively ionized by an attosecond pulse train in the presence of a near-infrared field. Fragment ion yields from distinguishable ionization channels oscillate with a period that is half the optical cycle of the IR field. For molecules aligned parallel to the laser polarization axis, the oscillations are reproduced in two-electron quantum simulations, and can be explained in terms of an interference between ionization pathways that involve different harmonic orders and a laser-induced coupling between the 1sσ(g) and 2pσ(u) states of the molecular ion. This leads to a situation where the ionization probability is sensitive to the instantaneous polarization of the molecule by the IR electric field and demonstrates that we have probed the IR-induced electron dynamics with attosecond pulses.

Circular dichroism in photoionization of H2.

Circular dichroism is a consequence of chirality. However, nonchiral molecules can also exhibit it when the measurement itself introduces chirality, e.g., when measuring molecular-frame photoelectron angular distributions. The few such experiments performed on homonuclear diatomic molecules show that, as expected, circular dichroism vanishes when the molecular-frame photoelectron angular distributions are integrated over the polar electron emission angle. Here we show that this is not the case in resonant dissociative ionization of H2 for photons of 30-35 eV, which is the consequence of the delayed ionization from molecular doubly excited states into ionic states of different inversion symmetry.

Electron localization following attosecond molecular photoionization.

For the past several decades, we have been able to directly probe the motion of atoms that is associated with chemical transformations and which occurs on the femtosecond (10(-15)-s) timescale. However, studying the inner workings of atoms and molecules on the electronic timescale has become possible only with the recent development of isolated attosecond (10(-18)-s) laser pulses. Such pulses have been used to investigate atomic photoexcitation and photoionization and electron dynamics in solids, and in molecules could help explore the prompt charge redistribution and localization that accompany photoexcitation processes. In recent work, the dissociative ionization of H(2) and D(2) was monitored on femtosecond timescales and controlled using few-cycle near-infrared laser pulses. Here we report a molecular attosecond pump-probe experiment based on that work: H(2) and D(2) are dissociatively ionized by a sequence comprising an isolated attosecond ultraviolet pulse and an intense few-cycle infrared pulse, and a localization of the electronic charge distribution within the molecule is measured that depends-with attosecond time resolution-on the delay between the pump and probe pulses. The localization occurs by means of two mechanisms, where the infrared laser influences the photoionization or the dissociation of the molecular ion. In the first case, charge localization arises from quantum mechanical interference involving autoionizing states and the laser-altered wavefunction of the departing electron. In the second case, charge localization arises owing to laser-driven population transfer between different electronic states of the molecular ion. These results establish attosecond pump-probe strategies as a powerful tool for investigating the complex molecular dynamics that result from the coupling between electronic and nuclear motions beyond the usual Born-Oppenheimer approximation.