Effective optimization of atomic decoration in giant and superstructurally ordered crystals with machine learning.

Crystals with complicated geometry are often observed with mixed chemical occupancy among Wyckoff sites, presenting a unique challenge for accurate atomic modeling. Similar systems possessing exact occupancy on all the sites can exhibit superstructural ordering, dramatically inflating the unit cell size. In this work, a crystal graph convolutional neural network (CGCNN) is used to predict optimal atomic decorations on fixed crystalline geometries.

BaCuTe ( = K, Rb, Cs) Featuring Polyanionic Copper-Telluride Frameworks with Ultralow Thermal Conductivity.

Three polyanionic tellurides, BaCuTe ( = K, Rb, Cs), were synthesized in salt flux. The isostructural tellurides crystallize in a new structure type, in the cubic 3 space group with a Wyckoff sequence of and large unit cell volumes of over 5500 Å. The structures feature a framework of [CuTe] tetrahedra and [CuTe] trigonal pyramids with disorder in the Cu sites.

An experimental and computational view of the photoionization of diol-water clusters.

In the interstellar medium, diols and other prebiotic molecules adsorb onto icy mantles surrounding dust grains. Water in the ice may affect the reactivity and photoionization of these diols. Ethylene glycol (EG), 1,2-propylene glycol, and 1,3-propylene glycol clusters with water clusters were used as a proxy to study these interactions.

Regional climate contributes more than geographic distance to beta diversity of copepods (Crustacea Copepoda) between caves of Italy.

Despite the study of subterranean biodiversity facing harsh sampling and mapping challenges, the huge diversity of taxa, ecological adaptations and evolutionary trajectories in subterranean environments is gaining increasing attention. Yet, the spatial and environmental factors driving the composition of groundwater communities are still poorly understood. To partially fill this knowledge gap, we collected copepod crustaceans from 12 caves along the Italian peninsula between 2019 and 2022, sampling each cave twice.

Some like it hot: Thermal preference of the groundwater amphipod Niphargus longicaudatus (Costa, 1851) and climate change implications.

Groundwater is a crucial resource for humans and the environment, but its global human demand currently exceeds available volumes by 3.5 times. Climate change is expected to exacerbate this situation by increasing the frequency of droughts along with human impacts on groundwater ecosystems.

Assessing future shifts in habitat suitability and connectivity to old-growth forests to support the conservation of the endangered giant noctule.

Background: Suitable climate and availability of habitats for roosting, foraging, and dispersing are critical for the long-term persistence of bat species. The giant noctule () represents one of the lesser-known European bats, especially regarding the environmental factors which shape its distribution.

Methodology: We integrated climate-based ecological niche models with information about topography and rivers' network to model weighted suitability for in the western Palearctic.

Determination of hair cortisol in horses: comparison of immunoassay vs LC-HRMS/MS.

The measure of hair cortisol concentration (HCC) is becoming an emerging approach to monitor mid-/long-term stress in animals, so it is more and more important to develop accurate and reliable methods. In the light of this, the aim of the present study was to compare mane HCCs of 47 horses with different managements, by means of an immunoassay (ELISA) and liquid chromatography coupled to hybrid high-resolution mass spectrometry (LC-HRMS/MS). After the washing step, the ground hair was extracted with methanol.

Taxonomy, Habitat Preference, and Niche Overlap of Two Arrow-Poison Flea Beetle Species of the Genus in Sub-Saharan Africa (Coleoptera, Chrysomelidae).

Coupling the geographic distribution and the ecological requirements of species often supports taxonomy and biogeography. In this contribution, we update the distribution of two flea beetle species of ethno-entomological interest, and , by analyzing original data. In addition, we supply their main morphological diagnostic characters, describing their aedeagal and spermathecal shapes for the first time.

Assessment of Welfare in Groups of Horses with Different Management, Environments and Activities by Measuring Cortisol in Horsehair, Using Liquid Chromatography Coupled to Hybrid Orbitrap High-Resolution Mass Spectrometry.

Horses have always been animals used for companionship, work, transportation, and performance purposes over the history of humanity; there are different ways of managing horses, but studies on how horse welfare is influenced by different activities and managements are scanty. Understanding how the management, the environment, and the different uses of horses can affect the level of stress and well-being is important not only for people associated with horses. Three groups of horses with different management, environments, and activities were selected: (1) stabled horses ridden frequently, (2) horses that perform public order service under the Italian state police, and (3) free-ranging horses.

C reactive protein utilisation, a biomarker for early COVID-19 treatment, improves lenzilumab efficacy: results from the randomised phase 3 'LIVE-AIR' trial.

Objective: COVID-19 severity is correlated with granulocyte macrophage colony-stimulating factor (GM-CSF) and C reactive protein (CRP) levels. In the phase three LIVE-AIR trial, lenzilumab an anti-GM-CSF monoclonal antibody, improved the likelihood of survival without ventilation (SWOV) in COVID-19, with the greatest effect in participants having baseline CRP below a median of 79 mg/L. Herein, the utility of baseline CRP to guide lenzilumab treatment was assessed.

A systematic variational approach to band theory in a quantum computer.

Quantum computers promise to revolutionize our ability to simulate molecules, and cloud-based hardware is becoming increasingly accessible to a wide body of researchers. Algorithms such as Quantum Phase Estimation and the Variational Quantum Eigensolver are being actively developed and demonstrated in small systems. However, extremely limited qubit count and low fidelity seriously limit useful applications, especially in the crystalline phase, where compact orbital bases are difficult to develop.

Worldclim 2.1 versus Worldclim 1.4: Climatic niche and grid resolution affect between-version mismatches in Habitat Suitability Models predictions across Europe.

The influence of climate on the distribution of taxa has been extensively investigated in the last two decades through Habitat Suitability Models (HSMs). In this context, the Worldclim database represents an invaluable data source as it provides worldwide climate surfaces for both historical and future time horizons. Thousands of HSMs-based papers have been published taking advantage of Worldclim 1.

Determinants of habitat suitability models transferability across geographically disjunct populations: Insights from .

Transferability of habitat suitability models (HSMs), essential to accurately predict outside calibration conditions, has been seldom investigated at intraspecific level. We targeted , a meadow viper from southeastern France and central Italy, to assess determinants of transferability among geographically disjunct populations. We fitted HSMs upon occurrences of the Italian and French populations separately, as well as on the combined occurrence dataset.

Quantum computation of silicon electronic band structure.

Development of quantum architectures during the last decade has inspired hybrid classical-quantum algorithms in physics and quantum chemistry that promise simulations of fermionic systems beyond the capability of modern classical computers, even before the era of quantum computing fully arrives. Strong research efforts have been recently made to obtain minimal depth quantum circuits which could accurately represent chemical systems. Here, we show that unprecedented methods used in quantum chemistry, designed to simulate molecules on quantum processors, can be extended to calculate properties of periodic solids.

Internet Health Behaviors of Patients with Chronic Obstructive Pulmonary Disease and Assessment of Two Disease Websites.

Little is known about patients' use of the internet to search for information about chronic obstructive pulmonary disease (COPD) and their perspectives on disease content on websites. To determine the interests and behavior of patients with COPD who search the internet for disease information and to assess their perspectives about 2 COPD educational websites. Individuals with COPD who had registered for a consumer panel were invited electronically to participate in a survey which included general use of the internet, online health behaviors about COPD, and assessment of 2 COPD educational websites.

Coupling GIS spatial analysis and Ensemble Niche Modelling to investigate climate change-related threats to the Sicilian pond turtle , an endangered species from the Mediterranean.

The pond turtle is an endangered endemic species of Sicily showing a fragmented distribution throughout the main island. In this study, we applied "Ensemble Niche Modelling", combining more classical statistical techniques as Generalized Linear Models and Multivariate Adaptive Regression Splines with machine-learning approaches as Boosted Regression Trees and Maxent, to model the potential distribution of the species under current and future climatic conditions. Moreover, a "gap analysis" performed on both the species' presence sites and the predictions from the Ensemble Models is proposed to integrate outputs from these models, in order to assess the conservation status of this threatened species in the context of biodiversity management.

Unraveling climate influences on the distribution of the parapatric newts and .

Background: Climate is often considered as a key ecological factor limiting the capability of expansion of most species and the extent of suitable habitats. In this contribution, we implement Species Distribution Models (SDMs) to study two parapatric amphibians, and , investigating if and how climate has influenced their present and past (Last Glacial Maximum and Holocene) distributions. A database of 901 GPS presence records was generated for the two newts.

Comparing pseudo-absences generation techniques in Boosted Regression Trees models for conservation purposes: A case study on amphibians in a protected area.

Boosted Regression Trees (BRT) is one of the modelling techniques most recently applied to biodiversity conservation and it can be implemented with presence-only data through the generation of artificial absences (pseudo-absences). In this paper, three pseudo-absences generation techniques are compared, namely the generation of pseudo-absences within target-group background (TGB), testing both the weighted (WTGB) and unweighted (UTGB) scheme, and the generation at random (RDM), evaluating their performance and applicability in distribution modelling and species conservation. The choice of the target group fell on amphibians, because of their rapid decline worldwide and the frequent lack of guidelines for conservation strategies and regional-scale planning, which instead could be provided through an appropriate implementation of SDMs.

A perspective on web-based information for patients with chronic lung disease.

Although the majority of patients with a chronic disease obtain information about their condition from a health care professional, medical appointments may not allow sufficient time for educating patients and addressing questions. Internet resources can fill educational gaps and promote knowledge transformation. In a 2010 Pew Research Center report, the presence of a chronic disease increased the likelihood that a person would search online for health information.

Earlier diagnosis and earlier treatment of COPD in primary care.

Chronic obstructive pulmonary disease (COPD) is a progressive disease that begins many years before a diagnosis is usually made. The need for an early and confirmed diagnosis of COPD is increasingly appreciated by primary care physicians in whose hands the ability to make improvements in early diagnosis largely rests. Case-finding of patients with symptoms of lifestyle limitation is probably the most practical way to achieve early diagnosis.

Biochemical properties, pharmacokinetics and pharmacological response of tiotropium in chronic obstructive pulmonary disease patients.

Background: Chronic obstructive pulmonary disease (COPD) is a progressive disease with increasing incidence and mortality. Tiotropium is an inhaled long-acting anti-cholinergic for the maintenance treatment of COPD.

Objective: To review biochemical and pharmacokinetic data on tiotropium and discuss in the context of tiotropium's efficacy and safety in COPD.