Miracle-dz/UniFAR-FTUs huggingface dataset:
78TH PHYSICAL ELECTRONICS CONFERENCE

Doping isolated single atoms of a platinum group metal into the surface of a noble metal host is sufficient to dramatically improve the activity of the unreactive host yet also facilitates the retention of the host’s high reaction selectivity in numerous catalytic reactions. [1,2] The atomically dispersed highly active sites in these Single Atom Alloy (SAA) materials are capable of performing facile bond activations allowing for the uptake of species onto the surface, and the subsequent spillover of adspecies onto the noble host material, where selective catalysis can be performed. For example, SAAs have been shown to activate C-H bonds at low temperatures without coke formation, as well as selectively hydrogenating unsaturated hydrocarbons with excellent activity [1,2]. However to date, only a small subset of SAAs has been synthesized experimentally and it is unclear which metallic combinations may best catalyze which chemical reactions. To shed light on this issue, we have performed a wide-spread screening study using density functional theory to elucidate the fundamental adsorptive and catalytic properties of 12 SAAs (Ni-, Pd-, Ptand Rh-doped Cu(111), Ag(111) and Au(111)). We considered the interaction of these SAAs with a variety of adsorbates often found in catalysis, and computed reaction mechanisms for the activation of several catalytically relevant species (H2, CH4, NH3, CH3OH and CO2) by SAAs. Finally, we discuss the applicability of thermochemical linear scaling and the Brønsted-Evans-Polanyi relationship to SAA systems, demonstrating that SAAs combine weak binding with low activation energies to give enhanced catalytic behavior over their monometallic counterparts. This work will ultimately facilitate the discovery and development of SAAs, serving as a guide to experimentalists and theoreticians alike. References [1] G. Kyriakou, M. B. Boucher, A. D. Jewell, E. A. Lewis, T. J. Lawton, A. E. Baber, H. L. Tierney, M. Flytzani-Stephanopoulos and E. C. H. Sykes, Science, 335 (6073), 1209-1212 (2012). [2] M. D. Marcinkowski, M. T. Darby, J. Liu, J. M. Wimble, F. R. Lucci, S. Lee, A. Michaelides, M. Flytzani-Stephanopoulos, M. Stamatakis and E. C. H. Sykes, Nature Chemistry, 10, 325 (2018).
Hepatoprotective Effect of Cassia Auriculata in Ethanol Induced Albino Rats

To investigate the mechanism of alcohol induced liver injury in order to identify and develop therapeutic strategies to prevent disease progression. Albino rats were given herbal extract of Cassia auriculata to find its efficacy for hepatoprotective. Biochemical analysis of liver function test and histopathological study were done to prove the efficacy of plant extract Cassia auriculata.
Improved predictive modelling of strain Localisation and ductile fracture in a Ti-6Al-4V alloy subjected to impact loading

This paper addresses experimental and numerical modelling aspects of material characterisation process concerning strain localisation and ductile fracture preceding the design of aerospace structures threatened by impact. A holistic approach to predictive modelling of the observed phenomena is presented by outlining the results of uniaxial tensile and compressive testing at different rates of strain. The data obtained from experiments have been used to aid the development of physically based constitutive models capable of predicting the observed strain rate dependent behaviour including the competing volumetric and deviatoric damage mechanisms resulting in different macroscopic modes of ductile fracture of the material under consideration. Inverse modelling has been employed to identify non-measurable constitutive parameters of the proposed numerical model.
Deriving Ranges of Optimal Estimated Transcript Expression due to Nonidentifiability

Current expression quantification methods suffer from a fundamental but under-characterized type of error: the most likely estimates for transcript abundances are not unique. This means multiple estimates of transcript abundances generate the observed RNA-seq reads with equal likelihood, and the underlying true expression cannot be determined. This problem is called non-identifiability for probabilistic models, and is further exacerbated by incomplete reference transcriptome. That is, reads may be sequenced from unannotated expressed transcripts. Graph quantification is a generalization to transcript quantification, accounting for the reference incompleteness by allowing exponentially many unannotated transcripts to express reads. We propose methods to calculate a “confidence range of expression” for each transcript, representing its possible abundance across equally optimal estimates for both quantification models. This range informs both whether a transcript has potential estimation error due to non-identifiability and the extent of the error. Applying our methods to the Human Body Map data, we observe 35%–50% of transcripts potentially suffer from inaccurate quantification caused by non-identifiability. When comparing the expression between isoforms in one sample, we find that the degree of inaccuracy of 20%–47% transcripts can be so large that the ranking of expression between the transcript and its sibling isoforms cannot be determined. When comparing the expression of a transcript between two groups of RNA-seq samples in differential expression analysis, we observe that the majority of detected differentially expressed transcripts are reliable with a few exceptions after considering the ranges of the optimal expression estimates. The code for computing the range of expression is available at https://github.com/Kingsford-Group/subgraphquant. The code for the involved analyses is available at https://github.com/Kingsford-Group/subgraphquantanalysis.
Network Medicine Framework Shows Proximity of Polyphenol Targets and Disease Proteins is Predictive of the Therapeutic Effects of Polyphenols

Polyphenols, natural products present in plant-based foods, play a protective role against several complex diseases through their antioxidant activity and by diverse molecular mechanisms. Here we developed a network medicine framework to uncover the mechanistic roles of polyphenols on health by considering the molecular interactions between polyphenol protein targets and proteins associated with diseases. We find that the protein targets of polyphenols cluster in specific neighborhoods of the human interactome, whose network proximity to disease proteins is predictive of the molecule’s known therapeutic effects. The methodology recovers known associations, such as the effect of epigallocatechin 3-O-gallate on type 2 diabetes, and predicts that rosmarinic acid (RA) has a direct impact on platelet function, representing a novel mechanism through which it could affect cardiovascular health. We experimentally confirm that RA inhibits platelet aggregation and alpha granule secretion through inhibition of protein tyrosine phosphorylation, offering direct support for the predicted molecular mechanism. Our framework represents a starting point for mechanistic interpretation of the health effects underlying food-related compounds, allowing us to integrate into a predictive framework knowledge on food metabolism, bioavailability, and drug interaction.
The genetic basis of phage susceptibility, cross-resistance and host-range in Salmonella

Though bacteriophages (phages) are known to play a crucial role in bacterial fitness and virulence, our knowledge about the genetic basis of their interaction, cross-resistance and host-range is sparse. Here, we employed genome-wide screens in Salmonella enterica serovar Typhimurium to discover host determinants involved in resistance to eleven diverse lytic phages including four new phages isolated from a therapeutic phage cocktail. We uncovered 301 diverse host factors essential in phage infection, many of which are shared between multiple phages demonstrating potential cross-resistance mechanisms. We validate many of these novel findings and uncover the intricate interplay between RpoS, the virulence-associated general stress response sigma factor and RpoN, the nitrogen starvation sigma factor in phage cross-resistance. Finally, the infectivity pattern of eleven phages across a panel of 23 genome sequenced Salmonella strains indicates that additional constraints and interactions beyond the host factors uncovered here define the phage host range.
Brain expressed FKBP5 delineates a therapeutic subtype of severe mental illness

Deducing genes capable of classifying biologically-distinct psychiatric subtypes, and their targets for treatment, is a priority approach in psychiatry. FKBP5 is one such gene with strong evidence of utility to delineate a trans-diagnostic psychiatric subtype. Yet how brain-expressed FKBP5 is affected in psychiatric disorders in humans is not fully understood and critical for propelling FKBP5-targeting treatment development. We performed a large-scale postmortem study (n=895) of FKBP5 using dorsolateral prefrontal cortex samples derived from individuals with severe psychiatric disorders with a comprehensive battery of bulk/single-cell omics and histological analyses. We observed consistently heightened FKBP5 mRNA and protein in psychopathology, moderated by genotype and age, and accompanied by DNA methylation changes in key enhancers. These effects were most prominent in superficial-layer pyramidal cells. Heightened FKBP5 was also differentially associated with downstream pathways according to age, being specifically associated with synaptic transmission in early adulthood, and neuroinflammation and neurodegeneration in later life.
Effect of annealing on ZnO thin films grown on (001) silicon substrate by low-pressure metalorganic chemical vapour deposition

ZnO thin films were deposited on (001) Si substrate by low-pressure metalorganic chemical vapour deposition. Thermal annealing was performed at 800 °C in air for an hour. The effects of annealing on the surface morphology, stoichiometric ratio, structural and optical properties of ZnO films were investigated using scanning electron microscopy, x-ray photoemission spectroscopy (XPS), x-ray diffraction, Raman spectra and photoluminescence spectra. The resistivity of ZnO film increased to 1.25 × 102 Ω cm after annealing. It was found that the quality of ZnO film could be improved through annealing.
Case-Control Studies of Suicide Risk in Depressive Disorders : Replication of Clinical

Efforts to identify clinical risk factors for complete suicide through the follow-up of depressed patients have yielded relatively few robust predictors.Those identified by at least three studies are (in order of decreasing frequency) suicidal plans/ attempts, male sex, being single or living alone, inpatient status, and hopelessness. Because the best established of these predictors has only modest sensitivity and specificity, the need for other robust tools is clear. A rich body of research has identified two biological risk factors for suicide in depressive disorder: hypothalamicpituitary-adrenal axis hyperactivity and deficits in serotonin function. Moreover, there is now considerable evidence that the dexamethasone suppression test and measures of serum cholesterol concentrations, respectively, may provide a clinically useful reflection of these two Needs Assessment The quantification of risk for suicide of patients with depressive disorder is a frequent and important judgment required of clinicians but there is little consensus as how best to do this. This review provides a brief but systematic coverage of follow-up studies that have targeted patients with depressive disorder and have identified clinical predictors of completed suicide. It also reviews evidence that two biological tests may be used in conjunction with these clinical risk factors to increase the validity of risk assessments.
Phytoextracted mining wastes for ecocatalysis: Eco-Mn®, an efficient and eco-friendly plant-based catalyst for reductive amination of ketones

The rehabilitation of contaminated soils from phytoextraction technologies and the chemical recovery of subsequent biomass constitute a new strategy for recycling of vital minerals required by industrial chemistry. Plant wastes derived from phytoextraction constituted the raw material for the preparation of eco-friendly catalysts for organic synthesis, namely Ecocatalysis. Eco-Mn® was thus prepared starting from native plants used for rehabilitation of New Caledonian mining sites. Eco-Mn® revealed an original polymetallic composition resulting in marked Bronsted and Lewis acidities and displayed superior catalytic performances to classical Mn salts, as highlighted by the infrared study of pyridine desorption and model test reactions. The performance of Eco-Mn® was illustrated by the reductive amination of ketones, under solvent-free conditions, with the easily prepared and safe Hantzsch ester (HEH) as the reducing agent. A beneficial influence of water was observed with a model MnCl2-catalyzed reaction. Investigation of this effect revealed that water was specifically involved in the second step of the reaction, by activating both the imine substrate and the reducing agent. Finally, the Eco-Mn®/HEH methodology was applied to the reductive amination of various ketones and amines, giving good yields of products (up to 99%), including two precursors of pharmaceutical compounds.
Forest floor and soil nutrient status under Norway spruce and red pine in a plantation in southern Quebec

The influence of 40 years of red pine and Norway spruce growth on forest floor and soil nutrient status was examined in a well-replicated series of plantation blocks established on abandoned agricultural land. Concentrations of N, P, K and Ca, and mass of organic matter and all nutrients in the forest floor were higher under spruce than under pine. In the mineral soil, concentrations of exchangeable K and Ca were higher under spruce whereas Mg, extractable P and mineralizable N did not differ between the species. Forest floor pH was higher under spruce but mineral soil pH did not differ between the species. The soil characteristics reflected litter chemistry of the two species. Relative to pine, spruce foliage litter was consistently higher in nutrient concentration and had lower acidity and higher ash bases. The results are inconsistent with the reputation of Norway spruce as a species that strongly acidifies soils, an observation that may be the result of elevated levels of Ca and K in our soils relativ.
Palladium Nanoparticles Supported on Mixed-Linker Metal–Organic Frameworks as Highly Active Catalysts for Heck Reactions

Well-dispersed palladium nanoparticles (Pd NPs) supported on amine-functionalized, mixed-linker metal–organic frameworks (MIXMOFs) based on MIL-53(Al) were prepared by using the ion-exchange method. Pd NPs were characterized by powder X-ray diffraction (XRD), N2 adsorption, transmission electron microscopy (TEM), inductively coupled plasma atomic emission spectroscopy (ICP-AES), and X-ray photoelectron spectroscopy (XPS). The mean diameter of Pd NPs is approximately 3.2 nm. It was found that the Pd NPs supported on amine-functionalized MIXMOFs are stable at high temperature. The Pd NPs exhibit efficient catalytic activity for Heck reaction and can be easily recovered and reused.
Discharge characteristics of high-frequency non-equilibrium argon plasmas from a three-level atomic model

A nonlinear collisional-radiative model is used for a non-equilibrium, stationary argon plasma. The model includes three atomic energy levels: the ground level, one excited level and the continuum. A Maxwellian electron energy distribution function is also assumed. The model is solved for the electron and excited atom densities in two plasma regimes; with and without diffusion losses. A linear stability analysis is performed for both regimes. The maintenance electric field intensity and the average power loss per electron are obtained as a function of the electron number density for high-frequency discharges. The results of the calculations are discussed in a low (0.28, 1.1 and 2.8 Torr) and an intermediate (6.0 and 10.0 Torr) gas pressure range.
Metal–organic frameworks as platforms for clean energy

In order to void environmental pollution and an energy shortage, the application of clean and renewable energy, such as solar, instead of fossil fuel is foreseen as a prospective issue. It is urgent and important to develop and optimize various energy storage and conversion technologies and materials aimed at utilization of different clean energy sources. Metal–organic frameworks (MOFs), a new class of porous crystalline materials, act as an outstanding candidate in this field based on their high surface areas, controllable structures and excellent electrochemical properties. Here, selected recent and significant advances in the development of MOFs for clean energy applications are reviewed, and special emphases are shown to the applications of MOFs as platforms for hydrogen production and storage, fuel cells, Li-ion rechargeable batteries, supercapacitors and solar cells.
Urea and formamide as a mixed plasticizer for thermoplastic starch

Mixtures of urea and formamide were tested as plasticizers for thermoplastic starch (TPS). The hydrogen bonding interactions between urea/formamide and starch were investigated by using Fourier-transform infrared spectroscopy (FT-IR). The thermal stability, mechanical properties and starch retrogradation behavior were also studied by thermogravimetric analysis (TGA), tensile testing and X-ray diffraction (XRD), respectively. TPS plasticized by urea (20 wt%) and formamide (10 wt%) showed better thermal stability and water resistance than conventional TPS plasticized by glycerol. Moreover, the tensile stress, strain and energy at break, respectively, reached 4.83 MPa, 104.6 % and 2.17 N m after storing in an atmosphere of relative humidity (RH) of 33 % for one week. At the same time, this mixed plasticizer could effectively restrain the retrogradation of starch. Copyright © 2004 Society of Chemical Industry
Investigations of the Particle Compositions of Transported and Local Emissions in Korea

The synoptic meteorological patterns, aerosol optical thickness (AOT) and changes in the chemical composition of aerosol particles are indicators that allow the study of the effects of emissions on air quality. These approaches have been applied to two sets of intensive campaign measurement data in Gwangju, Korea, allowing the identification of long-range transported (LRT) and local emission impacts in spring of 2008 and 2010. Prefrontal air masses originating from polluted regions of the Asian continent influenced the particulate properties on March 12, 13, 27, April 12-13, and May 7, 2008, resulting in SO4^(-2) concentrations of 44.1 μg/m^3, 44.6 μg/m^3, 26.4 μg/m^3, 21.9 μg/m^3 and 26.4 μg/m^3, respectively, compared to a local baseline concentration of 8.5 μg/m^3. Air masses affected by mixed burning (LRT-MB) arrived in Gwangju between April 23 to 27, 2008 and influenced the particulate organic carbon (OC) concentrations by as much as 20.0 μgC/m^3. Pollution events in 2010 have been classified into three classes: sulfate-nitrate (S-N) dominant, chloride-enriched (Cl^-) and mixed burning influenced (Local MB) emissions. From the diurnal patterns of SO4^(-2) and NO3^-, their concentrations were found to be lowest at midday and highest in the evening, with their chemical transformation reactions consistent with known processes that lead to the formation of NH4NO3. Cl-enriched emissions not related to sea salt and biomass burning emissions were observed on various occasions; a strong correlation (adjusted R^2 = 0.96) between excess NH4^+ and Cl^- exists for the pooled cases. The data suggested contributions from local municipal solid waste combustion and biomass burning. Overall analysis of ionic balance suggests that the LRT particles may provide an excess SO4^(-2). The neutralizing capacity of NH3 for local emissions was demonstrated from the detection of sufficient amount of NH4^+ that has been reacted with Cl^-.
Risk factors for RSV associated acute lower respiratory infection poor outcome and mortality in young children: A systematic review and meta-analysis.

Respiratory syncytial virus associated acute lower respiratory infection (RSV-ALRI) constitutes a substantial disease burden in young children. We aimed to identify all studies investigating the risk factors of RSV-ALRI poor outcome or mortality in young children.We carried out a systematic literature review across 7 databases with data from studies published from January 1995 to December 2019. We defined poor outcome as need for prolonged hospital stay, oxygen supplementation, mechanical ventilation or intensive care unit (ICU) admission. Quality of all eligible studies was assessed according to modified GRADE criteria. We conducted meta-analyses to estimate odds ratio (OR) with 95% confidence intervals (CI) for individual risk factors. We identified 27 eligible studies, which investigated 20 risk factors for RSV-ALRI poor outcome and/or mortality in children younger than 5 years old, in comparison to those with RSV-ALRI who did not have poor outcome or mortality. Among those risk factors, 6 had statistically significant associations with RSV-ALRI poor outcome: any comorbidity (OR 2.69 (95% CI 1.89-3.83)), congenital heart disease (3.40 (95% CI 2.14-5.40)), prematurity with gestational age (GA) <37 weeks (1.75 (95% CI 1.31-2.36)), prematurity with GA ≤32 weeks (2.68 (95% CI 1.43-5.04)), age <3 months (4.91 (95% CI 1.64-14.71)), age <6 months (2.02 (95% CI 1.73-2.35)). Apart from age <3 months, the meta-estimate ORs for all other risk factors were based on studies using multivariable analysis. For mortality, only prematurity with GA <37 weeks had a significant meta-estimate of OR 3.81 (95% CI 1.68-8.63) based on univariable analysis.This study represents a comprehensive report of the association between various risk factors and RSV-ALRI poor outcome and mortality in young children. More research should be carried out to elucidate risk factors associated with poor outcome and mortality using multivariable analysis.
The Neonatal Environment and Health Outcomes (NEHO) Birth Cohort Study: Behavioral and Socioeconomic Characteristics and Drop-Out Rate from a Longitudinal Birth Cohort in Three Industrially Contaminated Sites in Southern Italy

Pregnant women living in industrially contaminated sites (ICSs) are exposed to environmental contaminants through different pathways, and thus children’s health may be affected by pollutants. We created the Neonatal Environment and Health Outcomes (NEHO) longitudinal birth cohort in three ICSs in the Mediterranean area of southern Italy, collecting comprehensive information on personal data and lifestyles by questionnaire. Through multiple correspondence analysis, we identified possible clusters of enrolled women, and a neural network classifier analysis (NNCA) was performed to identify variables capable of predicting the attrition rate of the study. NEHO recruited 845 mother–child pairs over two years. The mothers’ mean age was 31.1 ± 5.2 SD years. We found significant differences in socioeconomic status (SES) among the three evaluated ICS, and an overall 11.1% prevalence of mothers who actively smoked during pregnancy. Active smoking during pregnancy was strongly associated with the lowest socioeconomic level (p < 0.0001). By means of the NNCA, we found that smoking during pregnancy and the lowest education level characterized the cluster with the highest attrition rate (p < 0.001). Our results demonstrate that reason for public health concern still exists regarding smoking during pregnancy and that SES influences both lifestyles, producing negative pregnancy outcomes and a higher survey attrition rate.