Rationalization of the light-induced electron injection mechanism in a model 1D ZnO nanowire-dye complex: insights from real-time TD-DFTB simulations.

Zinc oxide nanowires (ZnO NWs) possess a unique one-dimensional (1D) morphology that offers a direct pathway for charge transport. In this article, we present the first application of the real-time time-dependent density functional tight-binding (real-time TD-DFTB) method for a model hybrid system consisting of a catechol molecule adsorbed on a ZnO nanowire. The rationalization of the photoinduced electron injection to the 1D nanostructure is attained through quantum dynamics simulations, stressing the role of charge transfer in the new optical transitions upon dye adsorption. We provide a momentum-resolved picture of the photoexcitation dynamics, highlighting the charge accumulation in certain k-points, which could improve our understanding of these ultrafast processes. Finally, in the context of dye-sensitized solar cells (DSSCs) based on ZnO NW arrays, we provide a method to calculate the photoresponse obtaining similar results to experiments. This work paves the way towards the fast and accurate theoretical design of 1D optoelectronic nanodevices.

Comparison of available methods to evaluate cefiderocol susceptibility in Acinetobacter spp.

Recently, considerable uncertainty has arisen concerning the appropriate susceptibility testing for cefiderocol in gram-negative bacilli, particularly in the context of its application to Acinetobacter spp. The optimal method for assessing the susceptibility levels of Acinetobacter spp. to cefiderocol remains a subject of debate due to substantial disparities observed in the values obtained through various testing procedures. This study employed four minimum inhibitory concentration (MIC) methodologies and the disk diffusion to assess the susceptibility of twenty-seven carbapenem resistant (CR)-Acinetobacter strains to cefiderocol. The results from our study reveal significant variations in the minimum inhibitory concentration (MIC) values obtained with the different methods and in the level of agreement in interpretation categories between the different MIC methods and the disk diffusion test. Among the MIC methods, there was relatively more consistency in reporting the interpretation categories. For European Committee on Antimicrobial Susceptibility Testing (EUCAST) breakpoints, the categorical agreement (CA) for MIC methods ranged between 66.7 and 81.5%. On the other hand, the essential agreement (EA) values were as low as 18.5-29.6%. The CA between MIC methods and disk diffusion was 81.5%. These results emphasize the need for a reliable, accurate, and clinically validated methodology to effectively assess the susceptibility of Acinetobacter spp. to cefiderocol. The wide variability observed in our study highlights the importance of standardizing the susceptibility testing process for cefiderocol to ensure consistent and reliable results for clinical decision-making.

Vestibular dysfunction and its association with cognitive impairment and dementia.

The vestibular system plays an important role in maintaining balance and posture. It also contributes to vertical perception, body awareness and spatial navigation. In addition to its sensory function, the vestibular system has direct connections to key areas responsible for higher cognitive functions, such as the prefrontal cortex, insula and hippocampus. Several studies have reported that vestibular dysfunction, in particular bilateral vestibulopathy, is associated with an increased risk of cognitive impairment and the development of dementias such as Alzheimer's disease. However, it is still controversial whether there is a causal relationship between vestibular damage and cognitive dysfunction. In this mini-review, we will explore the relationship between the vestibular system, cognitive dysfunction and dementia, hypotheses about the hypothesis and causes that may explain this phenomenon and also some potential confounders that may also lead to cognitive impairment. We will also review multimodal neuroimaging approaches that have investigated structural and functional effects on the cortico-vestibular network and finally, describe some approaches to the management of patients with vestibular damage who have shown some cognitive impairment.

COVID-19 and Vestibular Symptoms and Assessment: A Review.

BACKGROUND: The current pandemic of COVID-19, caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has resulted in significant morbidity and mortality primarily associated with respiratory failure. However, it has also been reported that COVID-19 can evolve into a nervous system infection. The direct and indirect mechanisms of damage associated with SARS-CoV-2 neuropathogenesis could affect our sensory functionality, including hearing and balance. SUMMARY: In order to investigate a possible association between SARS-CoV-2 viral infection and possible damage to the vestibular system, this review describes the main findings related to diagnosing and evaluating otoneurological pathologies. KEY MESSAGES: The clinical evidence shows that SARS-CoV-2 causes acute damage to the vestibular system that would not leave significant sequelae. Recovery is similar to vestibular pathologies such as vestibular neuronitis and benign paroxysmal positional vertigo. Further basic science, clinical, and translational research is needed to verify and understand the short- and long-term effects of COVID-19 on vestibular function.

Subclinical hearing loss associated with aging.

Objective: Contribute to clarifying the existence of subclinical hearing deficits associated with aging. Design: In this work, we study and compare the auditory perceptual and electrophysiological performance of normal-hearing young and adult subjects (tonal audiometry, high-frequency tone threshold, a triplet of digits in noise, and click-evoked auditory brainstem response). Study sample: 45 normal hearing volunteers were evaluated and divided into two groups according to age. 27 subjects were included in the "young group" (mean 22.1 years), and 18 subjects (mean 42.22 years) were included in the "adult group." Results: In the perceptual tests, the adult group presented significantly worse tonal thresholds in the high frequencies (12 and 16 kHz) and worse performance in the digit triplet tests in noise. In the electrophysiological test using the auditory brainstem response technique, the adult group presented significantly lower I and V wave amplitudes and higher V wave latencies at the supra-threshold level. At the threshold level, we observed a significantly higher latency in wave V in the adult group. In addition, in the partial correlation analysis, controlling for the hearing level, we observed a relationship (negative) between age and speech in noise performance and high-frequency thresholds. No significant association was observed between age and the auditory brainstem response. Conclusion: The results are compatible with subclinical hearing loss associated with aging.

Detección de novedad y codificación predictiva en el sistema auditivo: Impacto clínico en disfunciones auditivas y vestibulares. Revisión de la literatura / Deviance detection and predictive coding in the auditory system: Clinical impact in auditory and vestibular dysfunctions

Una propiedad fundamental de los sistemas sensoriales es su capacidad para detectar estímulos novedosos en el entorno. El sistema nervioso posee neuronas que disminuyen su respuesta a los estímulos sonoros que se repiten a lo largo del tiempo y otras neuronas que aumentan su frecuencia de disparo ante estímulos novedosos, siendo la diferencia entre ambas respuestas conocida como adaptación-específica a estímulos. En las últimas décadas, se ha propuesto que el cerebro establece, continuamente, predicciones de los estímulos novedosos y del entorno basándose en sus experiencias previas y en modelos de representación internos, teoría denominada codificación predictiva. En esta revisión, abordaremos algunos conceptos de la adaptación-específica a estímulos y codificación predictiva, centrándonos principalmente en el sistema auditivo. Por último, propondremos una explicación teórica basada en el marco de la codificación predictiva para algunas disfunciones neuropsiquiátricas, auditivas y vestibulares.

A fundamental property of sensory systems is their ability to detect novel stimuli in the environment. The nervous system possesses neurons that decrease their response to sound stimuli that are repeated over time and other neurons that increase their firing rate to novel stimuli, the difference between the two responses being known as stimulus-specific adaptation. In recent decades, it has been proposed that the brain continuously makes predictions of novel stimuli and the environment based on its previous experiences and internal representational models, a theory called predictive coding. In this review, we will address some concepts of stimulus-specific adaptation and predictive coding, focusing mainly on the auditory system. Finally, we will propose a theoretical explanation based on the predictive coding framework for some neuropsychiatric, auditory, and vestibular dysfunctions.

Data-driven approach for benchmarking DFTB-approximate excited state methods.

In this work we propose a chemically-informed data-driven approach to benchmark the approximate density-functional tight-binding (DFTB) excited state (ES) methods that are currently available within the DFTB+ suite. By taking advantage of the large volume of low-detail ES-data in the machine learning (ML) dataset, QM8, we were able to extract valuable insights regarding the limitations of the benchmarked methods in terms of the approximations made to the parent formalism, density-functional theory (DFT), while providing recommendations on how to overcome them. For this benchmark, we compared the first singlet-singlet vertical excitation energies (E1) predicted by the DFTB-approximate methods with predictions of less approximate methods from the reference ML-dataset. For the nearly 21800 organic molecules in the GDB-8 chemical space, we were able to identify clear trends in the E1 prediction error distributions, with respect to second-order approximate coupled cluster (CC2), showing a strong dependence on chemical identity.

QM/MM optimization with quantum coupling: Host-guest interactions in a pentacene-doped p-terphenyl crystal.

In this work, we present a novel force-based scheme to perform hybrid quantum mechanics/molecular mechanics (QM/MM) computations. The proposed scheme becomes especially relevant for the simulation of host-guest molecular systems, where the description of the explicit electronic interactions between a guest molecule and a classically described host is of key importance. To illustrate its advantages, we utilize the presented scheme in the geometry optimization of a technologically important host-guest molecular system: a pentacene-doped p-terphenyl crystal, a core component of a room-temperature MASER device. We show that, as opposed to the simpler and widely used hybrid scheme ONIOM, our Quantum-Coupling QM/MM scheme was able to reproduce explicit interactions in the minimum energy configuration for the host-guest complex. We also show that, as a result of these explicit interactions, the host-guest complex exhibits an oriented net electric dipole moment that is responsible for red-shifting the energy of the first singlet-singlet electronic excitation of pentacene.

Dynamical evolution of the Schottky barrier as a determinant contribution to electron-hole pair stabilization and photocatalysis of plasmon-induced hot carriers.

The harnessing of plasmon-induced hot carriers promises to open new avenues for the development of clean energies and chemical catalysis. The extraction of carriers before thermalization and recombination is of fundamental importance to obtain appealing conversion yields. Here, hot carrier injection in the paradigmatic Au-TiO2 system is studied by means of electronic and electron-ion dynamics. Our results show that pure electronic features (without considering many-body interactions or dissipation to the environment) contribute to the electron-hole separation stability. These results reveal the existence of a dynamic contribution to the interfacial potential barrier (Schottky barrier) that arises at the charge injection pace, impeding electronic back transfer. Furthermore, we show that this charge separation stabilization provides the time needed for the charge to leak to capping molecules placed over the TiO2 surface triggering a coherent bond oscillation that will lead to a photocatalytic dissociation. We expect that our results will add new perspectives to the interpretation of the already detected long-lived hot carrier lifetimes and their catalytical effect, and concomitantly to their technological applications.

Presurgical time and associated factors as predictors of acute perforated appendicitis: a prospective cohort study in a teaching pediatric hospital in Colombia.

BACKGROUND: We aim to determine the association between out and in-hospital factors with time, from the beginning of the symptoms to the surgery, in patients with acute appendicitis treated at Fundación Hospital Pediatrico La Misericordia (HOMI) in Colombia. METHODS: Eleven month prospective cohort study of pediatric patients at HOMI with acute appendicitis diagnosis taken to surgery. Data from the out-of-hospital phase was collected by surveying parents, and the data regarding the in-hospital phase was completed with medical records. We analyzed the association between the time from the beginning of the symptoms to the surgery, and out and in-hospital factors associated with this time using generalized linear models. RESULTS: Eight hundred three patients were included in the study. Total pre-surgical time was longer in perforated appendicitis (PA) group (2.65 days, standard deviation (SD) 1.88 vs. 2.04 days, SD 1.45) (p < 0.01). Factors associated with longer total and out-of-hospital presurgical times were age under 4 years old, lower socioeconomic status, father as a caregiver, self-medication, and underestimating disease severity. CONCLUSIONS: Out-of-hospital timing determines the longer pre-surgical time in complicated appendicitis. Younger age and lower socioeconomic status affect time significantly. We suggest the implementation of strategies in order to lower prehospital time, rates, and costs of complicated appendicitis.

Análisis del somatotipo en el taekwondo. Revisión de la literatura / Somatotype analysis in taekwondo. Literature review / Análise somatotípica no taekwondo. Revisão da literatura

Introducción: En el taekwondo, al igual que en muchos deportes, los deportistas con ciertas características físicas o fisiológicas tienen ventaja sobre sus adversarios; por lo anterior, aquellos deportistas que presenten algunas características antropométricas favorables tendrán un mejor rendimiento en la práctica del taekwondo. Objetivo: Revisar y caracterizar el somatotipo de los atletas que practican el taekwondo según categoría y sexo. Materiales y métodos: Revisión en la literatura utilizando criterios de búsqueda prestablecidos con operadores boleanos ("taekwondo" OR "karate" OR "martial arts" OR "judo" OR "mixed martial arts") AND ("somatotype" OR "body composition" OR "anthropometry"). Se obtuvieron 15 artículos de tipo descriptivo-observacional que se incluyeron en el análisis. Resultados: La muestra total suma 826 atletas, con una edad media de 20,4 ± 1,76 años. Se evidenciaron valores somatotípicos variados según el nivel competitivo, el país y la categoría de peso; sin embargo, se observa cierta prevalencia del componente mesomórfico y ectomórfico en varones. En contraste, para el sexo femenino, aunque se encontraron menos trabajos para analizar, se evidenció una tendencia hacia una clasificación somatotípica central. Conclusión: El somatotipo es tan solo uno de los muchos factores a la hora analizar a un deportista o a un grupo de atletas, pero este puede ser el punto de partida para poder identificar posibles talentos en este deporte.

Introduction: Taekwondo, as in many sports, athletes who have certain physical and/or physiological characteristics have an advantage over their opponents, therefore, performance in the practice of taekwondo requires certain types of skills, so those athletes whose anthropometric characteristics are favorable to them, they may be benefited over others. Objective: The objective of this research article is to review and characterize the somatotype of athletes who practice taekwondo according to category and sex. Materials and Methods: A literature review was conducted using pre-established search criteria with boolean operators ("taekwondo" OR "karate" OR "martial arts" OR "judo" OR "mixed martial arts") AND ("somatotype" OR " body composition" OR "anthropometry"). A total of 15 descriptive-observational articles were obtained, which were included in the analysis. Results: The total sample includes 826 athletes, with a mean age of 20.4 ± 1.76 years. Varied somatotypic values are evident according to the competitive level, the country and the weight category, however, a certain prevalence of the mesomorphic and ectomorphic component is observed in men; In contrast, for the female sex, although fewer studies were found to analyze, a trend towards a central somatotypic classification was evidenced. Conclusion: The somatotype is only one of the many factors to take into account when analyzing an athlete or a group of athletes, however, this may be the starting point to identify possible talents in this sport.

Introdução: O Taekwondo, como em muitos esportes, os atletas que possuem determinadas características físicas e/ou fisiológicas levam vantagem sobre seus adversários, portanto, o desempenho na prática do taekwondo exige determinados tipos de habilidades, portanto, aqueles atletas cujas características antropométricas lhes são favoráveis, eles podem ser beneficiados sobre os outros. Objetivo: O objetivo deste artigo de pesquisa é revisar e caracterizar o somatotipo de atletas praticantes de taekwondo segundo categoria e sexo. Materiais e Métodos: Foi realizada uma revisão de literatura utilizando critérios de busca pré-estabelecidos com operadores booleanos ("taekwondo" OR "karate" OR "martial arts" OR "judo" OR "mixed martial arts") AND ("somatotype" OR " body composição" OU "antropometria"). Um total de 15 artigos descritivos-observacionais foram obtidos e incluídos na análise. Resultados: A amostra total inclui 826 atletas, com média de idade de 20,4 ± 1,76 anos. Valores somatotípicos variados são evidentes de acordo com o nível competitivo, o país e a categoria de peso, no entanto, observa-se certa prevalência do componente mesomórfico e ectomórfico nos homens; Em contrapartida, para o sexo feminino, embora tenham sido encontrados menos estudos para analisar, evidenciou-se uma tendência para uma classificação somatotípica central. Conclusão: O somatotipo é apenas um dos muitos fatores a ter em conta ao analisar um atleta ou um grupo de atletas, no entanto, este pode ser o ponto de partida para identificar possíveis talentos nesta modalidade.

Family history of thyroid disease and risk of congenital hypothyroidism in neonates with Down síndrome.

INTRODUCTION: Family history of thyroid disease (FHTD) constitutes a possible risk factor for congenital hypothyroidism (CH) in the general population; however, FHTD possible relationship with CH in subjects with Down syndrome (DS) has not yet been explored. OBJECTIVE: To determine whether FHTD is associated with an increased incidence of CH in neonates with DS. METHOD: Hospital-based case-control study in 220 neonates with DS. Thyroid function tests of 37 infants with DS and positive FHTD (cases) were compared with those of 183 newborns with DS without FHTD (control group). Data were analyzed using multivariate logistic regression analysis and adjusted odds ratios (aORs) with their respective 95 % confidence intervals (CI) were calculated. RESULTS: Nine newborns with DS in our sample had CH (4.1 %). In the multivariate analysis, FHTD showed an association with CH in neonates with DS (aOR = 8.3, 95 % CI: 2.0-34.3), particularly in males (aOR = 9.0, 95 % CI: 1.6-49.6). In contrast, newborns with DS without FHTD were less likely to suffer from CH (aOR = 0.4, 95 % CI: 0.1-0.8). CONCLUSIONS: Newborns with DS and FHTD have an eight-fold higher risk for CH, particularly when the index case is male. FHTD detailed evaluation can be an easy and accessible strategy to identify those newborns with DS at higher risk for CH.

INTRODUCCIÓN: La historia familiar de enfermedad tiroidea (HFET) como factor de riesgo para hipotiroidismo congénito (HC), en síndrome de Down (SD) aún no ha sido explorada. OBJETIVO: Determinar si la HFET está asociada a mayor riesgo de HC en neonatos con SD. MÉTODO: Estudio de casos y controles en 220 neonatos con SD. Se compararon las pruebas de función tiroidea (PFT) de 37 con SD e HFET (casos), frente a las PFT de 183 recién nacidos con SD sin HFET (grupo de referencia). Se realizó análisis de regresión logística multivariante y se calculó la razón de momios (RM) y sus respectivos intervalos de confianza del 95 % (IC 95 %). RESULTADOS: Nueve casos HC (4.1 %). El HC mostró asociación con la HFET (RMa = 8.3, IC 95 %: 2.0-34.3), particularmente en los varones (RMa = 9.0, IC 95 %: 1.6-49.6). La ausencia de HFET tuvo una RM de protección para HC (RMa = 0.4, IC 95 %: 0.1-0.8). CONCLUSIONES: La HFET puede es una estrategia fácil y accesible para identificar pacientes con SD con mayor riesgo de HC.

MTHFR C677T and A1298C variants in Mexican Mestizo infants with neural tube defects from Western Mexico.

Our study investigated the role of MTHFR C677T and A1298C variants in infants with neural tube defects (NTDs) from western Mexico. Using TaqMan allelic discrimination assay, we genotyped 101 live-born patients with NTDs (cases) and 247 controls. Our findings do not support that homozygosity or heterozygosity for the variants C677T and A1298C in the MTHFR gene are associated with NTDs in infants. However, since we have the highest worldwide frequency of homozygotes for the MTHFR C677T variant, we cannot rule out that our propensity for NTDs may be related to how such gene variant interacts with other factors, mainly with our secular patterns of inappropriate folate intake.

Historia familiar de enfermedad tiroidea y riesgo de hipotiroidismo congénito en neonatos con síndrome de Down / Family history of thyroid disease and risk of congenital hypothyroidism in neonates with Down syndrome

Resumen Introducción: La historia familiar de enfermedad tiroidea (HFET) como factor de riesgo para hipotiroidismo congénito (HC), en síndrome de Down (SD) aún no ha sido explorada. Objetivo: Determinar si la HFET está asociada a mayor riesgo de HC en neonatos con SD. Método: Estudio de casos y controles en 220 neonatos con SD. Se compararon las pruebas de función tiroidea (PFT) de 37 con SD e HFET (casos), frente a las PFT de 183 recién nacidos con SD sin HFET (grupo de referencia). Se realizó análisis de regresión logística multivariante y se calculó la razón de momios (RM) y sus respectivos intervalos de confianza del 95 % (IC 95 %). Resultados: Nueve casos HC (4.1 %). El HC mostró asociación con la HFET (RMa = 8.3, IC 95 %: 2.0-34.3), particularmente en los varones (RMa = 9.0, IC 95 %: 1.6-49.6). La ausencia de HFET tuvo una RM de protección para HC (RMa = 0.4, IC 95 %: 0.1-0.8). Conclusiones: La HFET puede es una estrategia fácil y accesible para identificar pacientes con SD con mayor riesgo de HC.

Abstract Introduction: Family history of thyroid disease (FHTD) as risk factor for congenital hypothyroidism (CH) in patients with Down syndrome (DS) has not yet been explored. Objective: To determine whether FHTD is associated with an increased risk for CH in DS. Method: Case-control study in 220 neonates with DS. Thyroid function tests of 37 infants with DS and FHTD (cases) were compared with those of 183 DS newborns without FHTD (reference group). Data were analyzed using multivariate logistic regression analysis and adjusted odds ratios (aORs) with their respective 95 % confidence intervals (CI) were calculated. Results: Nine newborns with DS in our sample had CH (4.1 %). FHTD showed an association with CH in neonates with DS (aOR = 8.3, 95 % CI: 2.0-34.3), particularly in males (aOR = 9.0, 95 % CI: 1.6-49.6). In contrast, newborns with DS without FHTD were less likely to suffer from CH (aOR = 0.4, 95 % CI: 0.1-0.8). Conclusions: FHTD detailed evaluation can be an easy and accessible strategy to identify those newborns with DS at higher risk for CH.

Hemibalismo en el síndrome hiperglucémico hiperosmolar no cetósico

RESUMEN Se trata de una paciente del sexo femenino de 71 años de edad con diagnóstico de diabetes mellitus tipo 2 en tratamiento irregular con antidiabéticos orales, que acude al Servicio de urgencias por movimientos anormales del hemicuerpo derecho, interpretados como hemibalismo con componentes coreicos, de 3 días de evolución. En el laboratorio se detecta hiperglicemia no cetósica y en la tomografía de cráneo se evidencia hiperdensidad en ganglios caudado y lenticular lado izquierdo. Tras el adecuado control de la glicemia y dosis bajas de haloperidol la paciente evolucionó favorablemente, con disminución de los movimientos anormales.

ABSTRACT This is a 71-year-old female patient with a diagnosis of type 2 diabetes mellitus undergoing irregular treatment with oral antidiabetics, who came to the emergency department due to abnormal movements of the right hemibody, interpreted as hemiballism with choreic components, with 3 days. of evolution. Nonketotic hyperglycemia is detected in the laboratory and hyperdensity in the caudate and lenticular ganglia on the left side is evidenced on the skull tomography. After adequate glycemic control and low doses of haloperidol, the patient evolved favorably, with a decrease in abnormal movements.

Acute peritoneal dialysis, complications and outcomes in 389 children with STEC-HUS: a multicenter experience.

BACKGROUND: Management of acute kidney injury (AKI) in children with hemolytic uremic syndrome induced by a Shiga toxin-producing Escherichia coli infection (STEC-HUS) is supportive; however, 40 to 60% of cases need kidney replacement therapy (KRT). The aim of this study was to analyze procedure complications, especially peritonitis, and clinical outcomes in children with AKI secondary to STEC-HUS treated with acute PD. METHODS: This is a multicenter retrospective study conducted among thirty-seven Argentinian centers. We reviewed medical records of 389 children with STEC-HUS hospitalized between January 2015 and February 2019 that required PD. RESULTS: Complications associated with PD were catheter malfunction (n = 93, 24%), peritonitis (n = 75, 19%), fluid leaks (n = 45, 11.5%), bleeding events (n = 23, 6%), and hyperglycemia (n = 8, 2%). In the multivariate analysis, the use of antibiotic prophylaxis was independently associated with a decreased risk of peritonitis (hazard ratio 0.49, IC 95% 0.29-0.81; p = 0.001), and open-surgery catheter insertion was independently associated with a higher risk (hazard ratio 2.8, IC 95% 1.21-6.82; p = 0.001). Discontinuation of PD due to peritonitis, severe leak, or mechanical complications occurred in 3.8% of patients. No patient needed to be transitioned to other modality of KRT due to inefficacy of the technique. Mortality during the acute phase occurred in 2.8% patients due to extrarenal complications (neurological and cardiac involvement), not related to PD. CONCLUSIONS: Acute PD was a safe and effective method to manage AKI in children with STEC-HUS. Prophylactic antibiotics prior to insertion of the PD catheter should be considered to decrease the incidence of peritonitis.

Prevalence of open neural tube defects and risk factors related to isolated anencephaly and spina bifida in live births from the "Dr. Juan I. Menchaca" Civil Hospital of Guadalajara (Jalisco, Mexico).

We determine the prevalence and trends of open neural tube defects (ONTDs) during 1991 to 2019 at the "Dr. Juan I. Menchaca" Civil Hospital of Guadalajara (Mexico). Also, details of potential risks were obtained in 662 newborns, including those 143 patients with anencephaly and open spina bifida (OSB) classified as isolated (cases) and 519 controls. Data were analyzed using multivariable logistic regression. Among 267 201 live births during the study period, 336 were born with ONTDs, yielding an overall prevalence of 12.6 per 10 000. After folic acid (FA)-related programs began in Mexico (2003-2019), only OSB showed a decline of 20.6%. For anencephaly, associated risks included relatives with neural tube defects (NTDs) (adjusted odds ratio [aOR]: 67.9, 95% confidence interval [95% CI]: 11.3-409.8), pre-pregnancy body mass index (BMI) ≥25 kg/m2 (aOR: 2.6, 95% CI: 1.1-6.0), insufficient gestational weight gain (aOR: 3.0, 95% CI: 1.3-7.1), parity ≥4 (aOR: 3.2, 95% CI: 1.3-7.7), and exposure to analgesic/antipyretic drugs (aOR: 9.0; 95% CI: 2.5-33.0). For OSB, associated risks included consanguinity (aOR: 14.0, 95% CI: 3.5-55.9), relatives with NTDs (aOR: 22.4, 95% CI: 4.5-112.9), BMI ≥25 kg/m2 (aOR: 2.5, 95% CI: 1.6-4.2), insufficient gestational weight gain (aOR: 1.9, 95% CI: 1.1-3.1), and exposures to hyperthermia (aOR: 2.3, 95% CI: 1.2-4.3), common cold (aOR: 6.8, 95% CI: 3.6-12.7), and analgesic/antipyretic drugs (aOR: 3.6, 95% CI: 1.3-10.0). Our high rate probably results from exposures to preventable risks, most related to FA, indicating a need for strengthening existing FA-related programs in Mexico.

A simple approximation to the electron-phonon interaction in population dynamics.

The modeling of coupled electron-ion dynamics including a quantum description of the nuclear degrees of freedom has remained a costly and technically difficult practice. The kinetic model for electron-phonon interaction provides an efficient approach to this problem, for systems evolving with low amplitude fluctuations, in a quasi-stationary state. In this work, we propose an extension of the kinetic model to include the effect of coherences, which are absent in the original approach. The new scheme, referred to as Liouville-von Neumann + Kinetic Equation (or LvN + KE), is implemented here in the context of a tight-binding Hamiltonian and employed to model the broadening, caused by the nuclear vibrations, of the electronic absorption bands of an atomic wire. The results, which show close agreement with the predictions given by Fermi's golden rule (FGR), serve as a validation of the methodology. Thereafter, the method is applied to the electron-phonon interaction in transport simulations, adopting to this end the driven Liouville-von Neumann equation to model open quantum boundaries. In this case, the LvN + KE model qualitatively captures the Joule heating effect and Ohm's law. It, however, exhibits numerical discrepancies with respect to the results based on FGR, attributable to the fact that the quasi-stationary state is defined taking into consideration the eigenstates of the closed system rather than those of the open boundary system. The simplicity and numerical efficiency of this approach and its ability to capture the essential physics of the electron-phonon coupling make it an attractive route to first-principles electron-ion dynamics.

A modelling study highlights the power of detecting and isolating asymptomatic or very mildly affected individuals for COVID-19 epidemic management.

BACKGROUND: Mathematical modelling of infectious diseases is a powerful tool for the design of management policies and a fundamental part of the arsenal currently deployed to deal with the COVID-19 pandemic. METHODS: We present a compartmental model for the disease where symptomatic and asymptomatic individuals move separately. We introduced healthcare burden parameters allowing to infer possible containment and suppression strategies. In addition, the model was scaled up to describe different interconnected areas, giving the possibility to trigger regionalized measures. It was specially adjusted to Mendoza-Argentina's parameters, but is easily adaptable for elsewhere. RESULTS: Overall, the simulations we carried out were notably more effective when mitigation measures were not relaxed in between the suppressive actions. Since asymptomatics or very mildly affected patients are the vast majority, we studied the impact of detecting and isolating them. The removal of asymptomatics from the infectious pool remarkably lowered the effective reproduction number, healthcare burden and overall fatality. Furthermore, different suppression triggers regarding ICU occupancy were attempted. The best scenario was found to be the combination of ICU occupancy triggers (on: 50%, off: 30%) with the detection and isolation of asymptomatic individuals. In the ideal assumption that 45% of the asymptomatics could be detected and isolated, there would be no need for complete lockdown, and Mendoza's healthcare system would not collapse. CONCLUSIONS: Our model and its analysis inform that the detection and isolation of all infected individuals, without leaving aside the asymptomatic group is the key to surpass this pandemic.

On the photophysics of electrochemically generated silver nanoclusters: spectroscopic and theoretical characterization.

Ligand-free atomic silver nanoclusters (AgNCs) were successfully synthesized following the electrochemical procedure developed by Lopez-Quintela and col. (D. Buceta, N. Busto, G. Barone, J. M. Leal, F. Domínguez, L. J. Giovanetti, F. G. Requejo, B. García and M. A. López-Quintela, Angew. Chem., Int. Ed., 2015, 54, 7612-7616), who have identified the presence of Ag2 and Ag3 AgNCs. The goal of this work was to get information on the photophysics of these AgNCs, which was achieved by combining information from excitation/emission matrix (EEM) and time resolved emission spectroscopy (TRES) along with DFT/TD-DFT calculations. This procedure allowed deconvolving the emission and excitation spectra of the AgNC mixture, with further assignment of each transition and lifetime associated to Ag2, Ag3+ and Ag42+ clusters. This deconvolution together with theoretical calculations allowed suggesting for the first time the radiative and non-radiative excited state deactivation mechanism for these clusters.